N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

C32H31F3N8O2 — CID 15948949

IUPACN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C32H31F3N8O2/c1-19-7-8-22(16-26(19)41-31-40-25-5-3-4-6-27(25)43(31)29-17-28(36)37-18-38-29)39-30(44)20-13-21(32(33,34)35)15-24(14-20)45-23-9-11-42(2)12-10-23/h3-8,13-18,23H,9-12H2,1-2H3,(H,39,44)(H,40,41)(H2,36,37,38)
InChIKeyINIPJCMUHKXHJQ-UHFFFAOYSA-N
MW616.65 g/mol
LogP6.19
Rot. Bonds7

About N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (PubChem CID 15948949) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
PubChem CID15948949
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC NameN-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C32H31F3N8O2/c1-19-7-8-22(16-26(19)41-31-40-25-5-3-4-6-27(25)43(31)29-17-28(36)37-18-38-29)39-30(44)20-13-21(32(33,34)35)15-24(14-20)45-23-9-11-42(2)12-10-23/h3-8,13-18,23H,9-12H2,1-2H3,(H,39,44)(H,40,41)(H2,36,37,38)
InChIKeyINIPJCMUHKXHJQ-UHFFFAOYSA-N
XLogP6.19
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 56.19
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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide (CID 15948949) is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(OC3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
The InChIKey is INIPJCMUHKXHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-19-7-8-22(16-26(19)41-31-40-25-5-3-4-6-27(25)43(31)29-17-28(36)37-18-38-29)39-30(44)20-13-21(32(33,34)35)15-24(14-20)45-23-9-11-42(2)12-10-23/h3-8,13-18,23H,9-12H2,1-2H3,(H,39,44)(H,40,41)(H2,36,37,38).
What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide has a molecular weight of 616.65 g/mol, XLogP of 6.19, 7 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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 15948949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).