N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

C34H38F3N9O2 — CID 11628900

IUPACN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(NC3CC3)ncn2)c1
InChIInChI=1S/C34H38F3N9O2/c1-48-29-18-25(17-26(19-29)43-33-38-8-13-46(33)31-20-30(39-21-40-31)41-24-4-5-24)42-32(47)22-14-23(34(35,36)37)16-28(15-22)45-11-6-27(7-12-45)44-9-2-3-10-44/h8,13-21,24,27H,2-7,9-12H2,1H3,(H,38,43)(H,42,47)(H,39,40,41)
InChIKeyOPNUTJQVPKMMJH-UHFFFAOYSA-N
MW661.73 g/mol
LogP6.32
Rot. Bonds10

About N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 11628900) has the molecular formula C34H38F3N9O2 and a molecular weight of 661.73 g/mol. Its IUPAC name is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID11628900
Molecular FormulaC34H38F3N9O2
Molecular Weight661.73 g/mol
Exact Mass661.31
IUPAC NameN-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(NC3CC3)ncn2)c1
InChIInChI=1S/C34H38F3N9O2/c1-48-29-18-25(17-26(19-29)43-33-38-8-13-46(33)31-20-30(39-21-40-31)41-24-4-5-24)42-32(47)22-14-23(34(35,36)37)16-28(15-22)45-11-6-27(7-12-45)44-9-2-3-10-44/h8,13-21,24,27H,2-7,9-12H2,1H3,(H,38,43)(H,42,47)(H,39,40,41)
InChIKeyOPNUTJQVPKMMJH-UHFFFAOYSA-N
XLogP6.32
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571815
(R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl)-2-methoxyphenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571816
US8653087, III-146
CID 68035842
US8653087, III-152
CID 68035851
US8653087, III-222
CID 68035945
US8653087, III-290
CID 68036041
US8653087, III-301
CID 68036055
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146293968
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146294020
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146294021
N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 146294025
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 146294026

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 11628900) is N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc(Nc2nccn2-c2cc(NC3CC3)ncn2)c1.
What is the InChIKey of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is OPNUTJQVPKMMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O2/c1-48-29-18-25(17-26(19-29)43-33-38-8-13-46(33)31-20-30(39-21-40-31)41-24-4-5-24)42-32(47)22-14-23(34(35,36)37)16-28(15-22)45-11-6-27(7-12-45)44-9-2-3-10-44/h8,13-21,24,27H,2-7,9-12H2,1H3,(H,38,43)(H,42,47)(H,39,40,41).
What are the key properties of N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 661.73 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11628900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).