(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride

C66H91ClF2N12O5 — CID 159512678

IUPAC(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride
SMILESCC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(N[C@@H](CO)CCCCCCCc3ccc(F)nc3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)CCCCCCCc3ccc(F)nc3)nc12.CO.Cl
InChIInChI=1S/C35H47FN6O3.C30H39FN6O.CH4O.ClH/c1-25(2)29-22-38-42-32(41(34(44)45-35(3,4)5)23-27-15-11-9-12-16-27)20-31(40-33(29)42)39-28(24-43)17-13-8-6-7-10-14-26-18-19-30(36)37-21-26;1-22(2)26-20-34-37-29(33-19-23-11-8-6-9-12-23)17-28(36-30(26)37)35-25(21-38)14-10-5-3-4-7-13-24-15-16-27(31)32-18-24;1-2;/h9,11-12,15-16,18-22,25,28,43H,6-8,10,13-14,17,23-24H2,1-5H3,(H,39,40);6,8-9,11-12,15-18,20,22,25,33,38H,3-5,7,10,13-14,19,21H2,1-2H3,(H,35,36);2H,1H3;1H/t28-;25-;;/m11../s1
InChIKeyFNXLSBLXIFXLLA-JSBVTVQJSA-N
MW1205.98 g/mol
LogP14.07
Rot. Bonds30

About (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride

(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride (PubChem CID 159512678) has the molecular formula C66H91ClF2N12O5 and a molecular weight of 1205.98 g/mol. Its IUPAC name is (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride
PubChem CID159512678
Molecular FormulaC66H91ClF2N12O5
Molecular Weight1205.98 g/mol
Exact Mass1204.69
IUPAC Name(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride
SMILESCC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(N[C@@H](CO)CCCCCCCc3ccc(F)nc3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)CCCCCCCc3ccc(F)nc3)nc12.CO.Cl
InChIInChI=1S/C35H47FN6O3.C30H39FN6O.CH4O.ClH/c1-25(2)29-22-38-42-32(41(34(44)45-35(3,4)5)23-27-15-11-9-12-16-27)20-31(40-33(29)42)39-28(24-43)17-13-8-6-7-10-14-26-18-19-30(36)37-21-26;1-22(2)26-20-34-37-29(33-19-23-11-8-6-9-12-23)17-28(36-30(26)37)35-25(21-38)14-10-5-3-4-7-13-24-15-16-27(31)32-18-24;1-2;/h9,11-12,15-16,18-22,25,28,43H,6-8,10,13-14,17,23-24H2,1-5H3,(H,39,40);6,8-9,11-12,15-18,20,22,25,33,38H,3-5,7,10,13-14,19,21H2,1-2H3,(H,35,36);2H,1H3;1H/t28-;25-;;/m11../s1
InChIKeyFNXLSBLXIFXLLA-JSBVTVQJSA-N
XLogP14.07
TPSA212.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.98
LogP ≤ 514.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride with MolForge

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Related Compounds

Methyl 4-(6-(4-(3-(4-(2-hydroxyethyl)phenyl)ureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605039
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
Tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 10416080
5-(1-(t-butoxycarbonyl)piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816905
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
Tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate
CID 22346613
(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
CID 25125710
(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-(6-fluoro-3-pyridinyl)octan-1-ol
CID 25126034
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
2-[[7-[(2-Fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol
CID 59534275
(2R)-2-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-2-yloctan-1-ol
CID 59534286

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride?
The IUPAC name of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride (CID 159512678) is (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride.
What is the SMILES notation for (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride?
The canonical SMILES for (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride is CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(N[C@@H](CO)CCCCCCCc3ccc(F)nc3)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)CCCCCCCc3ccc(F)nc3)nc12.CO.Cl.
What is the InChIKey of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride?
The InChIKey is FNXLSBLXIFXLLA-JSBVTVQJSA-N. The full InChI is InChI=1S/C35H47FN6O3.C30H39FN6O.CH4O.ClH/c1-25(2)29-22-38-42-32(41(34(44)45-35(3,4)5)23-27-15-11-9-12-16-27)20-31(40-33(29)42)39-28(24-43)17-13-8-6-7-10-14-26-18-19-30(36)37-21-26;1-22(2)26-20-34-37-29(33-19-23-11-8-6-9-12-23)17-28(36-30(26)37)35-25(21-38)14-10-5-3-4-7-13-24-15-16-27(31)32-18-24;1-2;/h9,11-12,15-16,18-22,25,28,43H,6-8,10,13-14,17,23-24H2,1-5H3,(H,39,40);6,8-9,11-12,15-18,20,22,25,33,38H,3-5,7,10,13-14,19,21H2,1-2H3,(H,35,36);2H,1H3;1H/t28-;25-;;/m11../s1.
What are the key properties of (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride?
(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride has a molecular weight of 1205.98 g/mol, XLogP of 14.07, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-9-(6-fluoro-3-pyridinyl)nonan-1-ol;tert-butyl N-benzyl-N-[5-[[(2R)-9-(6-fluoro-3-pyridinyl)-1-hydroxynonan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;methanol;hydrochloride is sourced from PubChem (CID 159512678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).