3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine

C25H27N7O — CID 162382012

IUPAC3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c3c(N)nccc32)CN1
InChIInChI=1S/C25H27N7O/c1-15-29-21-11-16(4-8-22(21)31(15)18-5-6-18)3-7-20-24-23(9-10-27-25(24)26)32(30-20)19-12-17(14-33-2)28-13-19/h4,8-11,17-19,28H,5-6,12-14H2,1-2H3,(H2,26,27)/t17-,19+/m1/s1
InChIKeySRVNLOHLDQHREB-MJGOQNOKSA-N
MW441.54 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine

3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine (PubChem CID 162382012) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine.

Molecular Properties

Compound Name3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine
PubChem CID162382012
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c3c(N)nccc32)CN1
InChIInChI=1S/C25H27N7O/c1-15-29-21-11-16(4-8-22(21)31(15)18-5-6-18)3-7-20-24-23(9-10-27-25(24)26)32(30-20)19-12-17(14-33-2)28-13-19/h4,8-11,17-19,28H,5-6,12-14H2,1-2H3,(H2,26,27)/t17-,19+/m1/s1
InChIKeySRVNLOHLDQHREB-MJGOQNOKSA-N
XLogP2.96
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
The IUPAC name of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine (CID 162382012) is 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine.
What is the SMILES notation for 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
The canonical SMILES for 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine is COC[C@H]1C[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c3c(N)nccc32)CN1.
What is the InChIKey of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
The InChIKey is SRVNLOHLDQHREB-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H27N7O/c1-15-29-21-11-16(4-8-22(21)31(15)18-5-6-18)3-7-20-24-23(9-10-27-25(24)26)32(30-20)19-12-17(14-33-2)28-13-19/h4,8-11,17-19,28H,5-6,12-14H2,1-2H3,(H2,26,27)/t17-,19+/m1/s1.
What are the key properties of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine has a molecular weight of 441.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine is sourced from PubChem (CID 162382012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).