1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one

C29H29N7O2 — CID 176733172

IUPAC1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(N)ncc(C(=O)C(C)C)c32)C1
InChIInChI=1S/C29H29N7O2/c1-4-25(37)34-12-11-20(15-34)36-27-21(28(38)17(2)3)14-31-29(30)26(27)22(33-36)9-5-18-6-10-24-23(13-18)32-16-35(24)19-7-8-19/h4,6,10,13-14,16-17,19-20H,1,7-8,11-12,15H2,2-3H3,(H2,30,31)/t20-/m0/s1
InChIKeyBLGUXBHKMAFNIF-FQEVSTJZSA-N
MW507.60 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one

1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one (PubChem CID 176733172) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one
PubChem CID176733172
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(N)ncc(C(=O)C(C)C)c32)C1
InChIInChI=1S/C29H29N7O2/c1-4-25(37)34-12-11-20(15-34)36-27-21(28(38)17(2)3)14-31-29(30)26(27)22(33-36)9-5-18-6-10-24-23(13-18)32-16-35(24)19-7-8-19/h4,6,10,13-14,16-17,19-20H,1,7-8,11-12,15H2,2-3H3,(H2,30,31)/t20-/m0/s1
InChIKeyBLGUXBHKMAFNIF-FQEVSTJZSA-N
XLogP3.90
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[7-acetyl-4-amino-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 176747020
1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 176733173
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181
1-[4-amino-3-[2-(2,1-benzothiazol-6-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]propan-1-one
CID 176733171
1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 172549844
tert-butyl (3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169103663
1-[(3S)-3-[7-acetyl-4-amino-3-[2-(3-cyclopropylpyrazolo[1,5-a]pyridin-6-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 176747025
tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-[cyclopropyl(hydroxy)methyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169103624
tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169103594
1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-(2-imidazo[1,2-a]pyridin-7-ylethynyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 176733164
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089344

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one (CID 176733172) is 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(N)ncc(C(=O)C(C)C)c32)C1.
What is the InChIKey of 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one?
The InChIKey is BLGUXBHKMAFNIF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-4-25(37)34-12-11-20(15-34)36-27-21(28(38)17(2)3)14-31-29(30)26(27)22(33-36)9-5-18-6-10-24-23(13-18)32-16-35(24)19-7-8-19/h4,6,10,13-14,16-17,19-20H,1,7-8,11-12,15H2,2-3H3,(H2,30,31)/t20-/m0/s1.
What are the key properties of 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one?
1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one has a molecular weight of 507.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176733172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).