2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile

C19H17ClN8O2 — CID 123287394

IUPAC2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1ccc(Cl)cc1-c1nn(CC#N)cc1NC(O)c1c(N)nn2cccnc12
InChIInChI=1S/C19H17ClN8O2/c1-30-14-4-3-11(20)9-12(14)16-13(10-27(25-16)8-5-21)24-19(29)15-17(22)26-28-7-2-6-23-18(15)28/h2-4,6-7,9-10,19,24,29H,8H2,1H3,(H2,22,26)
InChIKeyIKBCKUIFSLQTQB-UHFFFAOYSA-N
MW424.85 g/mol
LogP2.46
Rot. Bonds6

About 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile

2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 123287394) has the molecular formula C19H17ClN8O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile
PubChem CID123287394
Molecular FormulaC19H17ClN8O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1ccc(Cl)cc1-c1nn(CC#N)cc1NC(O)c1c(N)nn2cccnc12
InChIInChI=1S/C19H17ClN8O2/c1-30-14-4-3-11(20)9-12(14)16-13(10-27(25-16)8-5-21)24-19(29)15-17(22)26-28-7-2-6-23-18(15)28/h2-4,6-7,9-10,19,24,29H,8H2,1H3,(H2,22,26)
InChIKeyIKBCKUIFSLQTQB-UHFFFAOYSA-N
XLogP2.46
TPSA139.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(5-chloro-2-methoxyphenyl)-1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495885
(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]methanol
CID 126724875
2-amino-N-[3-(5-chloro-2-methoxyphenyl)-1-(2-hydroxy-2-methylbutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495989
[[3-(5-chloro-2-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
CID 123733796
1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one
CID 123139197
2-amino-N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495976
N-[3-(5-cyano-2-methoxyphenyl)-1-(cyanomethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496697
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(cyanoamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 88710033
N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-2,3-dihydroxy-3-methylbutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495965
2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid
CID 66879664
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135378802
N-[1-(1-amino-1-oxopropan-2-yl)-3-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496673

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile (CID 123287394) is 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile is COc1ccc(Cl)cc1-c1nn(CC#N)cc1NC(O)c1c(N)nn2cccnc12.
What is the InChIKey of 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is IKBCKUIFSLQTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O2/c1-30-14-4-3-11(20)9-12(14)16-13(10-27(25-16)8-5-21)24-19(29)15-17(22)26-28-7-2-6-23-18(15)28/h2-4,6-7,9-10,19,24,29H,8H2,1H3,(H2,22,26).
What are the key properties of 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 424.85 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 123287394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).