6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C32H32F3N6O2+ — CID 123687446

IUPAC6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(C3=[N+](C)C=CC3)cc2C(F)(F)F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C32H31F3N6O2/c1-19(2)41-29-22(17-37-31(39-29)38-23-9-6-20(7-10-23)28-18-36-12-14-43-28)15-25(30(41)42)24-11-8-21(16-26(24)32(33,34)35)27-5-4-13-40(27)3/h4,6-11,13,15-17,19,28,36H,5,12,14,18H2,1-3H3/p+1
InChIKeyJEMDQGFEFFQVIV-UHFFFAOYSA-O
MW589.64 g/mol
LogP5.81
Rot. Bonds6

About 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 123687446) has the molecular formula C32H32F3N6O2+ and a molecular weight of 589.64 g/mol. Its IUPAC name is 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID123687446
Molecular FormulaC32H32F3N6O2+
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC Name6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(C3=[N+](C)C=CC3)cc2C(F)(F)F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C32H31F3N6O2/c1-19(2)41-29-22(17-37-31(39-29)38-23-9-6-20(7-10-23)28-18-36-12-14-43-28)15-25(30(41)42)24-11-8-21(16-26(24)32(33,34)35)27-5-4-13-40(27)3/h4,6-11,13,15-17,19,28,36H,5,12,14,18H2,1-3H3/p+1
InChIKeyJEMDQGFEFFQVIV-UHFFFAOYSA-O
XLogP5.81
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2S)-azetidin-2-yl]ethoxy]-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide
CID 44352512
2-(2-(2-((4-(Morpholin-2-yl)phenyl)-amino)-5-(trifluoromethyl)pyrimidin-4-yl-ethyl)phenyl)acetamide
CID 60164700
7-chloro-4-[2-[(2S,6R)-1-methyl-6-(trifluoromethyl)piperidin-2-yl]ethoxy]-2-oxo-N-pyrimidin-4-yl-3-(3,4,5-trimethylphenyl)-1H-quinoline-6-carboxamide
CID 44395463
US10125118, Example 207
CID 126644055
US10125118, Example 168
CID 126644281
US10947215, Example 167
CID 138577193
US10125118, Example 295
CID 126644247
2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[[(2R)-oxolan-2-yl]methyl]-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 172459956
3,22-difluoro-N-(2-morpholin-4-ylethyl)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene-11-carboxamide
CID 172465152
4-((4-(((4-Aminopyrimidin-2-yl)oxy)methyl)benzyl)carbamoyl)-2-(7-(dimethylamino)-3-(dimethyliminio)-5,5-dimethyl-3,5-dihydrodibenzo[b,e]silin-10-yl)benzoate
CID 70678527
N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 11433383
8-Ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 54755549

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 123687446) is 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)c(-c2ccc(C3=[N+](C)C=CC3)cc2C(F)(F)F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21.
What is the InChIKey of 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JEMDQGFEFFQVIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H31F3N6O2/c1-19(2)41-29-22(17-37-31(39-29)38-23-9-6-20(7-10-23)28-18-36-12-14-43-28)15-25(30(41)42)24-11-8-21(16-26(24)32(33,34)35)27-5-4-13-40(27)3/h4,6-11,13,15-17,19,28,36H,5,12,14,18H2,1-3H3/p+1.
What are the key properties of 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 589.64 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methyl-3H-pyrrol-1-ium-2-yl)-2-(trifluoromethyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123687446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).