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

C32H39N11O — CID 15949620

IUPACN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C32H39N11O/c1-21-10-11-22(36-30(44)26-17-23(43(39-26)32(2,3)4)19-41-14-12-40(5)13-15-41)16-25(21)38-31-37-24-8-6-7-9-27(24)42(31)29-18-28(33)34-20-35-29/h6-11,16-18,20H,12-15,19H2,1-5H3,(H,36,44)(H,37,38)(H2,33,34,35)
InChIKeyPPCDZYRDXIKRDW-UHFFFAOYSA-N
MW593.74 g/mol
LogP4.40
Rot. Bonds7

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

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 15949620) has the molecular formula C32H39N11O and a molecular weight of 593.74 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID15949620
Molecular FormulaC32H39N11O
Molecular Weight593.74 g/mol
Exact Mass593.33
IUPAC NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C32H39N11O/c1-21-10-11-22(36-30(44)26-17-23(43(39-26)32(2,3)4)19-41-14-12-40(5)13-15-41)16-25(21)38-31-37-24-8-6-7-9-27(24)42(31)29-18-28(33)34-20-35-29/h6-11,16-18,20H,12-15,19H2,1-5H3,(H,36,44)(H,37,38)(H2,33,34,35)
InChIKeyPPCDZYRDXIKRDW-UHFFFAOYSA-N
XLogP4.40
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide (CID 15949620) is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is PPCDZYRDXIKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N11O/c1-21-10-11-22(36-30(44)26-17-23(43(39-26)32(2,3)4)19-41-14-12-40(5)13-15-41)16-25(21)38-31-37-24-8-6-7-9-27(24)42(31)29-18-28(33)34-20-35-29/h6-11,16-18,20H,12-15,19H2,1-5H3,(H,36,44)(H,37,38)(H2,33,34,35).
What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 593.74 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 15949620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).