N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide

C26H21F6N7O2 — CID 77014415

IUPACN-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(C(F)(F)F)c(Nc3ncnc4cnc(N5CCCC5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C26H21F6N7O2/c1-41-20-7-5-15(11-17(20)26(30,31)32)36-23(40)14-4-6-16(25(27,28)29)18(10-14)37-22-21-19(34-13-35-22)12-33-24(38-21)39-8-2-3-9-39/h4-7,10-13H,2-3,8-9H2,1H3,(H,36,40)(H,34,35,37)
InChIKeyMTPTYJJKQRIQNQ-UHFFFAOYSA-N
MW577.49 g/mol
LogP6.06
Rot. Bonds6

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide

N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide (PubChem CID 77014415) has the molecular formula C26H21F6N7O2 and a molecular weight of 577.49 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
PubChem CID77014415
Molecular FormulaC26H21F6N7O2
Molecular Weight577.49 g/mol
Exact Mass577.17
IUPAC NameN-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(C(F)(F)F)c(Nc3ncnc4cnc(N5CCCC5)nc34)c2)cc1C(F)(F)F
InChIInChI=1S/C26H21F6N7O2/c1-41-20-7-5-15(11-17(20)26(30,31)32)36-23(40)14-4-6-16(25(27,28)29)18(10-14)37-22-21-19(34-13-35-22)12-33-24(38-21)39-8-2-3-9-39/h4-7,10-13H,2-3,8-9H2,1H3,(H,36,40)(H,34,35,37)
InChIKeyMTPTYJJKQRIQNQ-UHFFFAOYSA-N
XLogP6.06
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 77397939
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 46873217
N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide
CID 171931700
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109265005
3-fluoro-4-hydroxy-5-methoxy-N-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 170688004
3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 129146931
1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]urea
CID 122320358
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 143951840
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66504126
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide (CID 77014415) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide is COc1ccc(NC(=O)c2ccc(C(F)(F)F)c(Nc3ncnc4cnc(N5CCCC5)nc34)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide?
The InChIKey is MTPTYJJKQRIQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N7O2/c1-41-20-7-5-15(11-17(20)26(30,31)32)36-23(40)14-4-6-16(25(27,28)29)18(10-14)37-22-21-19(34-13-35-22)12-33-24(38-21)39-8-2-3-9-39/h4-7,10-13H,2-3,8-9H2,1H3,(H,36,40)(H,34,35,37).
What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide?
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide has a molecular weight of 577.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 77014415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).