4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide

C30H30F3N7O3 — CID 58829298

IUPAC4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)cnc2n1
InChIInChI=1S/C30H30F3N7O3/c1-18-3-4-19(14-25(18)21-11-22-17-37-29(34-2)39-26(22)36-16-21)28(42)38-24-13-20(12-23(15-24)30(31,32)33)27(41)35-5-6-40-7-9-43-10-8-40/h3-4,11-17H,5-10H2,1-2H3,(H,35,41)(H,38,42)(H,34,36,37,39)
InChIKeyTXBTXPRXTSLXRG-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.38
Rot. Bonds8

About 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829298) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58829298
Molecular FormulaC30H30F3N7O3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Name4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)cnc2n1
InChIInChI=1S/C30H30F3N7O3/c1-18-3-4-19(14-25(18)21-11-22-17-37-29(34-2)39-26(22)36-16-21)28(42)38-24-13-20(12-23(15-24)30(31,32)33)27(41)35-5-6-40-7-9-43-10-8-40/h3-4,11-17H,5-10H2,1-2H3,(H,35,41)(H,38,42)(H,34,36,37,39)
InChIKeyTXBTXPRXTSLXRG-UHFFFAOYSA-N
XLogP4.38
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
CID 166705219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]benzamide
CID 158291573
N-[2-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 58829989
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 118889428
5-N-(3,4-dimethylphenyl)-3-N-(2-morpholin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 109104222
N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11284323
2-amino-N-(2-morpholin-4-ylethyl)quinazoline-7-carboxamide
CID 143569714
3-fluoro-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 48581644
N-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113010875
N-cyclopentyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]benzamide
CID 58829888
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58829298) is 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)cnc2n1.
What is the InChIKey of 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is TXBTXPRXTSLXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c1-18-3-4-19(14-25(18)21-11-22-17-37-29(34-2)39-26(22)36-16-21)28(42)38-24-13-20(12-23(15-24)30(31,32)33)27(41)35-5-6-40-7-9-43-10-8-40/h3-4,11-17H,5-10H2,1-2H3,(H,35,41)(H,38,42)(H,34,36,37,39).
What are the key properties of 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 593.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).