7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

C28H23N9O — CID 121259263

IUPAC7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCC(NC(=O)c1c(N)ncn2ccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1
InChIInChI=1S/C28H23N9O/c1-18(33-28(38)23-25(29)31-17-36-14-13-30-27(23)36)26-34-22-10-6-7-20(12-11-19-15-32-35(2)16-19)24(22)37(26)21-8-4-3-5-9-21/h3-10,13-18H,29H2,1-2H3,(H,33,38)
InChIKeyGOPNUHCJKMIBRS-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.27
Rot. Bonds4

About 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 121259263) has the molecular formula C28H23N9O and a molecular weight of 501.55 g/mol. Its IUPAC name is 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
PubChem CID121259263
Molecular FormulaC28H23N9O
Molecular Weight501.55 g/mol
Exact Mass501.20
IUPAC Name7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCC(NC(=O)c1c(N)ncn2ccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1
InChIInChI=1S/C28H23N9O/c1-18(33-28(38)23-25(29)31-17-36-14-13-30-27(23)36)26-34-22-10-6-7-20(12-11-19-15-32-35(2)16-19)24(22)37(26)21-8-4-3-5-9-21/h3-10,13-18H,29H2,1-2H3,(H,33,38)
InChIKeyGOPNUHCJKMIBRS-UHFFFAOYSA-N
XLogP3.27
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?
The IUPAC name of 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 121259263) is 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?
The canonical SMILES for 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is CC(NC(=O)c1c(N)ncn2ccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1.
What is the InChIKey of 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?
The InChIKey is GOPNUHCJKMIBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O/c1-18(33-28(38)23-25(29)31-17-36-14-13-30-27(23)36)26-34-22-10-6-7-20(12-11-19-15-32-35(2)16-19)24(22)37(26)21-8-4-3-5-9-21/h3-10,13-18H,29H2,1-2H3,(H,33,38).
What are the key properties of 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?
7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 121259263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).