1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol

C37H43Br2N13O — CID 142870327

IUPAC1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)(Cc1nn2c(NCc3cccnc3)cc(NC3CCC(N)CC3)nc2c1Br)[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C37H43Br2N13O/c1-37(53,29-7-4-14-50(29)33-16-32(44-21-24-6-3-13-42-19-24)51-35(48-33)27(38)22-45-51)17-28-34(39)36-47-30(46-26-10-8-25(40)9-11-26)15-31(52(36)49-28)43-20-23-5-2-12-41-18-23/h2-3,5-6,12-13,15-16,18-19,22,25-26,29,43-44,53H,4,7-11,14,17,20-21,40H2,1H3,(H,46,47)/t25?,26?,29-,37?/m0/s1
InChIKeyIUBHCPLXYYUYOW-BJXSPAQKSA-N
MW845.65 g/mol
LogP5.96
Rot. Bonds12

About 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol

1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 142870327) has the molecular formula C37H43Br2N13O and a molecular weight of 845.65 g/mol. Its IUPAC name is 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
PubChem CID142870327
Molecular FormulaC37H43Br2N13O
Molecular Weight845.65 g/mol
Exact Mass843.21
IUPAC Name1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)(Cc1nn2c(NCc3cccnc3)cc(NC3CCC(N)CC3)nc2c1Br)[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C37H43Br2N13O/c1-37(53,29-7-4-14-50(29)33-16-32(44-21-24-6-3-13-42-19-24)51-35(48-33)27(38)22-45-51)17-28-34(39)36-47-30(46-26-10-8-25(40)9-11-26)15-31(52(36)49-28)43-20-23-5-2-12-41-18-23/h2-3,5-6,12-13,15-16,18-19,22,25-26,29,43-44,53H,4,7-11,14,17,20-21,40H2,1H3,(H,46,47)/t25?,26?,29-,37?/m0/s1
InChIKeyIUBHCPLXYYUYOW-BJXSPAQKSA-N
XLogP5.96
TPSA171.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.65
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol with MolForge

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Related Compounds

Ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)
CID 145223633
3-[6-[3-(2-methylprop-1-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;3-[6-[3-(2-methylprop-2-enyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
CID 160512704
2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
CID 11154671
2-[1-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol
CID 21065596
4-[4-[7-Amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol
CID 70214134
[(1R,2S,5S)-3-[3-bromo-7-[[6-[(3S)-3-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-2-methylbutan-2-yl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 70806305
[(1R,2S,5S)-6-[5-[[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 70877112
[(1R,2S,5S)-6-[5-[[[3-bromo-5-[[4-(methylamino)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 70878984
3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(1-propan-2-ylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methanamine
CID 90715165
3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperidine-1-carboxamide
CID 90826163
3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121399975
1-[5-cyclopropyl-7-methylidene-2-[2-[(1-phenyl-1,2,4-triazol-3-yl)amino]-4-pyridinyl]-8H-quinazolin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
CID 123716052

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol (CID 142870327) is 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol is CC(O)(Cc1nn2c(NCc3cccnc3)cc(NC3CCC(N)CC3)nc2c1Br)[C@@H]1CCCN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.
What is the InChIKey of 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
The InChIKey is IUBHCPLXYYUYOW-BJXSPAQKSA-N. The full InChI is InChI=1S/C37H43Br2N13O/c1-37(53,29-7-4-14-50(29)33-16-32(44-21-24-6-3-13-42-19-24)51-35(48-33)27(38)22-45-51)17-28-34(39)36-47-30(46-26-10-8-25(40)9-11-26)15-31(52(36)49-28)43-20-23-5-2-12-41-18-23/h2-3,5-6,12-13,15-16,18-19,22,25-26,29,43-44,53H,4,7-11,14,17,20-21,40H2,1H3,(H,46,47)/t25?,26?,29-,37?/m0/s1.
What are the key properties of 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol?
1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 845.65 g/mol, XLogP of 5.96, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-aminocyclohexyl)amino]-3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-2-yl]-2-[(2S)-1-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 142870327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).