4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C20H20ClN7O3 — CID 130276919

IUPAC4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(O)cc3Cl)c3c(N)ncnc32)C1
InChIInChI=1S/C20H20ClN7O3/c1-2-15(30)27-7-3-4-11(9-27)28-19-16(18(22)23-10-24-19)17(26-28)20(31)25-14-6-5-12(29)8-13(14)21/h2,5-6,8,10-11,29H,1,3-4,7,9H2,(H,25,31)(H2,22,23,24)/t11-/m1/s1
InChIKeyDQPZAFNMXSRAPI-LLVKDONJSA-N
MW441.88 g/mol
LogP2.37
Rot. Bonds4

About 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 130276919) has the molecular formula C20H20ClN7O3 and a molecular weight of 441.88 g/mol. Its IUPAC name is 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID130276919
Molecular FormulaC20H20ClN7O3
Molecular Weight441.88 g/mol
Exact Mass441.13
IUPAC Name4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(O)cc3Cl)c3c(N)ncnc32)C1
InChIInChI=1S/C20H20ClN7O3/c1-2-15(30)27-7-3-4-11(9-27)28-19-16(18(22)23-10-24-19)17(26-28)20(31)25-14-6-5-12(29)8-13(14)21/h2,5-6,8,10-11,29H,1,3-4,7,9H2,(H,25,31)(H2,22,23,24)/t11-/m1/s1
InChIKeyDQPZAFNMXSRAPI-LLVKDONJSA-N
XLogP2.37
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275857
4-amino-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359
4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276368
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 130277047
bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
CID 126569708
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276371
N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide
CID 170928588
1-[3-[4-amino-3-[1-(4-fluorophenyl)ethenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175180602
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275764
4-amino-N-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 170206782
4-amino-7-chloro-N-phenyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridine-3-carboxamide
CID 137412204

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 130276919) is 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(O)cc3Cl)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is DQPZAFNMXSRAPI-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20ClN7O3/c1-2-15(30)27-7-3-4-11(9-27)28-19-16(18(22)23-10-24-19)17(26-28)20(31)25-14-6-5-12(29)8-13(14)21/h2,5-6,8,10-11,29H,1,3-4,7,9H2,(H,25,31)(H2,22,23,24)/t11-/m1/s1.
What are the key properties of 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 441.88 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 130276919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).