3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide

C29H28FN9O2 — CID 70878577

IUPAC3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide
SMILESCOc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Nc2ccc(-n3ccnc3C)c(CF)c2)c1
InChIInChI=1S/C29H28FN9O2/c1-18-31-7-9-38(18)25-6-5-22(12-20(25)16-30)36-28(40)19-11-23(14-24(13-19)41-2)37-29-32-8-10-39(29)27-15-26(33-17-34-27)35-21-3-4-21/h5-15,17,21H,3-4,16H2,1-2H3,(H,32,37)(H,36,40)(H,33,34,35)
InChIKeyYNSFWMVIDSDDJJ-UHFFFAOYSA-N
MW553.60 g/mol
LogP5.20
Rot. Bonds10

About 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide

3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide (PubChem CID 70878577) has the molecular formula C29H28FN9O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide
PubChem CID70878577
Molecular FormulaC29H28FN9O2
Molecular Weight553.60 g/mol
Exact Mass553.23
IUPAC Name3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide
SMILESCOc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Nc2ccc(-n3ccnc3C)c(CF)c2)c1
InChIInChI=1S/C29H28FN9O2/c1-18-31-7-9-38(18)25-6-5-22(12-20(25)16-30)36-28(40)19-11-23(14-24(13-19)41-2)37-29-32-8-10-39(29)27-15-26(33-17-34-27)35-21-3-4-21/h5-15,17,21H,3-4,16H2,1-2H3,(H,32,37)(H,36,40)(H,33,34,35)
InChIKeyYNSFWMVIDSDDJJ-UHFFFAOYSA-N
XLogP5.20
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
CID 155126862
1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxybenzimidazole-4-carboxamide
CID 155126870
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
CID 155126873
N-(2-fluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxamide
CID 155137890
US8653087, III-146
CID 68035842
US8653087, III-151
CID 68035848
US8653087, III-152
CID 68035851
US8653087, III-156
CID 68035854
US8653087, III-290
CID 68036041
US8653087, III-523
CID 68036347
US8653087, III-144
CID 77014421
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146293968

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?
The IUPAC name of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide (CID 70878577) is 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide.
What is the SMILES notation for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?
The canonical SMILES for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide is COc1cc(Nc2nccn2-c2cc(NC3CC3)ncn2)cc(C(=O)Nc2ccc(-n3ccnc3C)c(CF)c2)c1.
What is the InChIKey of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?
The InChIKey is YNSFWMVIDSDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O2/c1-18-31-7-9-38(18)25-6-5-22(12-20(25)16-30)36-28(40)19-11-23(14-24(13-19)41-2)37-29-32-8-10-39(29)27-15-26(33-17-34-27)35-21-3-4-21/h5-15,17,21H,3-4,16H2,1-2H3,(H,32,37)(H,36,40)(H,33,34,35).
What are the key properties of 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide?
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide has a molecular weight of 553.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(fluoromethyl)-4-(2-methylimidazol-1-yl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 70878577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).