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

C34H38F3N9O2 — CID 90949405

IUPACN-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-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(N(c2cc(NC3CC3)ncn2)c2ncc[nH]2)c1
InChIInChI=1S/C34H38F3N9O2/c1-48-29-18-25(17-28(19-29)46(33-38-8-9-39-33)31-20-30(40-21-41-31)42-24-4-5-24)43-32(47)22-14-23(34(35,36)37)16-27(15-22)45-12-6-26(7-13-45)44-10-2-3-11-44/h8-9,14-21,24,26H,2-7,10-13H2,1H3,(H,38,39)(H,43,47)(H,40,41,42)
InChIKeyGYEWPJUQZTWPNU-UHFFFAOYSA-N
MW661.73 g/mol
LogP6.59
Rot. Bonds10

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

N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 90949405) has the molecular formula C34H38F3N9O2 and a molecular weight of 661.73 g/mol. Its IUPAC name is N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID90949405
Molecular FormulaC34H38F3N9O2
Molecular Weight661.73 g/mol
Exact Mass661.31
IUPAC NameN-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-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(N(c2cc(NC3CC3)ncn2)c2ncc[nH]2)c1
InChIInChI=1S/C34H38F3N9O2/c1-48-29-18-25(17-28(19-29)46(33-38-8-9-39-33)31-20-30(40-21-41-31)42-24-4-5-24)43-32(47)22-14-23(34(35,36)37)16-27(15-22)45-12-6-26(7-13-45)44-10-2-3-11-44/h8-9,14-21,24,26H,2-7,10-13H2,1H3,(H,38,39)(H,43,47)(H,40,41,42)
InChIKeyGYEWPJUQZTWPNU-UHFFFAOYSA-N
XLogP6.59
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 68035945
US8653087, III-290
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US8653087, III-301
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N-[3-(difluoromethoxy)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
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N-(2-morpholin-4-ylethyl)-3-[2-[[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]benzamide
CID 49798119
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-[[2-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]benzamide
CID 49798122
3-[2-[[2-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 49798123
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CID 49798124
N-[2-(1H-imidazol-5-yl)ethyl]-3-[2-[[6-[4-(trifluoromethoxy)anilino]-1,2-dihydropyrimidin-4-yl]amino]imidazol-1-yl]benzamide
CID 49798125
N-[2-(diethylamino)ethyl]-3-[2-[[2-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]benzamide
CID 49798126

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 90949405) is N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-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(N(c2cc(NC3CC3)ncn2)c2ncc[nH]2)c1.
What is the InChIKey of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is GYEWPJUQZTWPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O2/c1-48-29-18-25(17-28(19-29)46(33-38-8-9-39-33)31-20-30(40-21-41-31)42-24-4-5-24)43-32(47)22-14-23(34(35,36)37)16-27(15-22)45-12-6-26(7-13-45)44-10-2-3-11-44/h8-9,14-21,24,26H,2-7,10-13H2,1H3,(H,38,39)(H,43,47)(H,40,41,42).
What are the key properties of N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-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 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(cyclopropylamino)pyrimidin-4-yl]-(1H-imidazol-2-yl)amino]-5-methoxyphenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90949405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).