8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C31H29F3N6O2 — CID 70934175

IUPAC8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cccn3C)cc2C(F)(F)F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C31H29F3N6O2/c1-3-40-28-21(17-36-30(38-28)37-22-9-6-19(7-10-22)27-18-35-12-14-42-27)15-24(29(40)41)23-11-8-20(16-25(23)31(32,33)34)26-5-4-13-39(26)2/h4-11,13,15-17,27,35H,3,12,14,18H2,1-2H3,(H,36,37,38)
InChIKeyQRDXUPUYSHXYSM-UHFFFAOYSA-N
MW574.61 g/mol
LogP5.91
Rot. Bonds6

About 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934175) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934175
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cccn3C)cc2C(F)(F)F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C31H29F3N6O2/c1-3-40-28-21(17-36-30(38-28)37-22-9-6-19(7-10-22)27-18-35-12-14-42-27)15-24(29(40)41)23-11-8-20(16-25(23)31(32,33)34)26-5-4-13-39(26)2/h4-11,13,15-17,27,35H,3,12,14,18H2,1-2H3,(H,36,37,38)
InChIKeyQRDXUPUYSHXYSM-UHFFFAOYSA-N
XLogP5.91
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 70934175) is 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cccn3C)cc2C(F)(F)F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21.
What is the InChIKey of 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QRDXUPUYSHXYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-3-40-28-21(17-36-30(38-28)37-22-9-6-19(7-10-22)27-18-35-12-14-42-27)15-24(29(40)41)23-11-8-20(16-25(23)31(32,33)34)26-5-4-13-39(26)2/h4-11,13,15-17,27,35H,3,12,14,18H2,1-2H3,(H,36,37,38).
What are the key properties of 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 574.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).