N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H20N6O — CID 44530645

IUPACN-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)c5cnn6cccnc56)c4)cc3)nc12
InChIInChI=1S/C27H20N6O/c1-17-5-2-8-23-24(17)32-25(31-23)19-11-9-18(10-12-19)20-6-3-7-21(15-20)30-27(34)22-16-29-33-14-4-13-28-26(22)33/h2-16H,1H3,(H,30,34)(H,31,32)
InChIKeyRPCXDALBVRWCOO-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.50
Rot. Bonds4

About N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 44530645) has the molecular formula C27H20N6O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID44530645
Molecular FormulaC27H20N6O
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC NameN-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)c5cnn6cccnc56)c4)cc3)nc12
InChIInChI=1S/C27H20N6O/c1-17-5-2-8-23-24(17)32-25(31-23)19-11-9-18(10-12-19)20-6-3-7-21(15-20)30-27(34)22-16-29-33-14-4-13-28-26(22)33/h2-16H,1H3,(H,30,34)(H,31,32)
InChIKeyRPCXDALBVRWCOO-UHFFFAOYSA-N
XLogP5.50
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 44530645) is N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)c5cnn6cccnc56)c4)cc3)nc12.
What is the InChIKey of N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RPCXDALBVRWCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O/c1-17-5-2-8-23-24(17)32-25(31-23)19-11-9-18(10-12-19)20-6-3-7-21(15-20)30-27(34)22-16-29-33-14-4-13-28-26(22)33/h2-16H,1H3,(H,30,34)(H,31,32).
What are the key properties of N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 44530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).