2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane

C84H121F3N20O8 — CID 157416210

IUPAC2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane
SMILESC.C.C.C.CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(NC(CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@H](CO)CCO)nc12
InChIInChI=1S/3C20H26FN5O2.C20H27N5O2.4CH4/c3*1-13(2)16-11-23-26-19(22-10-14-5-3-4-6-17(14)21)9-18(25-20(16)26)24-15(12-28)7-8-27;1-14(2)17-12-22-25-19(21-11-15-6-4-3-5-7-15)10-18(24-20(17)25)23-16(13-27)8-9-26;;;;/h3*3-6,9,11,13,15,22,27-28H,7-8,10,12H2,1-2H3,(H,24,25);3-7,10,12,14,16,21,26-27H,8-9,11,13H2,1-2H3,(H,23,24);4*1H4/t2*15-;;;;;;/m10....../s1
InChIKeyBOWLIDFYQPSXFI-QNILHXKOSA-N
MW1596.02 g/mol
LogP13.44
Rot. Bonds36

About 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane

2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane (PubChem CID 157416210) has the molecular formula C84H121F3N20O8 and a molecular weight of 1596.02 g/mol. Its IUPAC name is 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane.

Molecular Properties

Compound Name2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane
PubChem CID157416210
Molecular FormulaC84H121F3N20O8
Molecular Weight1596.02 g/mol
Exact Mass1594.96
IUPAC Name2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane
SMILESC.C.C.C.CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(NC(CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@H](CO)CCO)nc12
InChIInChI=1S/3C20H26FN5O2.C20H27N5O2.4CH4/c3*1-13(2)16-11-23-26-19(22-10-14-5-3-4-6-17(14)21)9-18(25-20(16)26)24-15(12-28)7-8-27;1-14(2)17-12-22-25-19(21-11-15-6-4-3-5-7-15)10-18(24-20(17)25)23-16(13-27)8-9-26;;;;/h3*3-6,9,11,13,15,22,27-28H,7-8,10,12H2,1-2H3,(H,24,25);3-7,10,12,14,16,21,26-27H,8-9,11,13H2,1-2H3,(H,23,24);4*1H4/t2*15-;;;;;;/m10....../s1
InChIKeyBOWLIDFYQPSXFI-QNILHXKOSA-N
XLogP13.44
TPSA378.84 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.02
LogP ≤ 513.44
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Analyze 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane with MolForge

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Related Compounds

(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol
CID 25125363
(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol
CID 25125364
2-[[7-[(2-Fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol
CID 25125365
1-[4-[[8-[4-[[4-Fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 90877281
N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
CID 91421822
(3R,4S)-4-[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-[[[5-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 134386926
3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
CID 155376547
N-[6-[3-(dimethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;N',N'-dimethyl-N-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]ethane-1,2-diamine;N-[6-[3-(methylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol
CID 159160300
4-methyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]pentan-2-ol;(2S)-4-methyl-1-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pentane-1,2-diamine;(2S)-4-methyl-2-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pentane-1,2-diamine;4-methyl-1-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]pentan-2-ol
CID 159306534
(1R)-2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol;(1S)-2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol;2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol
CID 164994635
(1R)-2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol;(1S)-2,2,2-trifluoro-1-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]ethanol
CID 165092685
2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(pyrrolidin-3-ylamino)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 89783306

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane?
The IUPAC name of 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane (CID 157416210) is 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane.
What is the SMILES notation for 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane?
The canonical SMILES for 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane is C.C.C.C.CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(NC(CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCO)nc12.CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@H](CO)CCO)nc12.
What is the InChIKey of 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane?
The InChIKey is BOWLIDFYQPSXFI-QNILHXKOSA-N. The full InChI is InChI=1S/3C20H26FN5O2.C20H27N5O2.4CH4/c3*1-13(2)16-11-23-26-19(22-10-14-5-3-4-6-17(14)21)9-18(25-20(16)26)24-15(12-28)7-8-27;1-14(2)17-12-22-25-19(21-11-15-6-4-3-5-7-15)10-18(24-20(17)25)23-16(13-27)8-9-26;;;;/h3*3-6,9,11,13,15,22,27-28H,7-8,10,12H2,1-2H3,(H,24,25);3-7,10,12,14,16,21,26-27H,8-9,11,13H2,1-2H3,(H,23,24);4*1H4/t2*15-;;;;;;/m10....../s1.
What are the key properties of 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane?
2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane has a molecular weight of 1596.02 g/mol, XLogP of 13.44, 36 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;(2S)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,4-diol;methane is sourced from PubChem (CID 157416210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).