N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C27H29N9O — CID 15949618

IUPACN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C27H29N9O/c1-16-10-11-17(31-25(37)21-13-22(27(2,3)4)34-35(21)5)12-19(16)33-26-32-18-8-6-7-9-20(18)36(26)24-14-23(28)29-15-30-24/h6-15H,1-5H3,(H,31,37)(H,32,33)(H2,28,29,30)
InChIKeySAMCEVLBPWDZMX-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.73
Rot. Bonds5

About N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 15949618) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID15949618
Molecular FormulaC27H29N9O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C27H29N9O/c1-16-10-11-17(31-25(37)21-13-22(27(2,3)4)34-35(21)5)12-19(16)33-26-32-18-8-6-7-9-20(18)36(26)24-14-23(28)29-15-30-24/h6-15H,1-5H3,(H,31,37)(H,32,33)(H2,28,29,30)
InChIKeySAMCEVLBPWDZMX-UHFFFAOYSA-N
XLogP4.73
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 15949618) is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is SAMCEVLBPWDZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-16-10-11-17(31-25(37)21-13-22(27(2,3)4)34-35(21)5)12-19(16)33-26-32-18-8-6-7-9-20(18)36(26)24-14-23(28)29-15-30-24/h6-15H,1-5H3,(H,31,37)(H,32,33)(H2,28,29,30).
What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 15949618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).