6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161158015) has the molecular formula C106H118ClF4N19O7S2 and a molecular weight of 1945.81 g/mol. Its IUPAC name is 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	161158015
Molecular Formula	C106H118ClF4N19O7S2
Molecular Weight	1945.81 g/mol
Exact Mass	1943.85
IUPAC Name	6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILES	CC(=O)N1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCN(C)C5)cc4)nc3n(CC(=O)N3CCCC3)c2=O)c(C(F)(F)F)c1.CN(C)CCn1c(=O)c(-c2ccc(C3CCOCC3)cc2F)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc21.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CCCCS6)cc5)nc4n(Cc4nccs4)c3=O)c(Cl)c2)CC1
InChI	InChI=1S/C39H44F3N7O3.C34H35ClN6OS2.C33H39FN6O3/c1-25(50)48-18-6-8-34(48)28-11-14-31(33(21-28)39(40,41)42)32-20-29-22-43-38(45-36(29)49(37(32)52)24-35(51)47-16-3-4-17-47)44-30-12-9-26(10-13-30)19-27-7-5-15-46(2)23-27;1-40-14-11-22(12-15-40)24-7-10-27(29(35)19-24)28-18-25-20-37-34(39-32(25)41(33(28)42)21-31-36-13-17-44-31)38-26-8-5-23(6-9-26)30-4-2-3-16-43-30;1-39(2)14-15-40-31-24(18-29(32(40)41)28-10-5-23(19-30(28)34)22-11-16-42-17-12-22)20-36-33(38-31)37-25-6-8-26(9-7-25)43-27-4-3-13-35-21-27/h9-14,20-22,27,34H,3-8,15-19,23-24H2,1-2H3,(H,43,44,45);5-10,13,17-20,22,30H,2-4,11-12,14-16,21H2,1H3,(H,37,38,39);5-10,18-20,22,27,35H,3-4,11-17,21H2,1-2H3,(H,36,37,38)
InChIKey	UPNYKHQPTDOMNV-UHFFFAOYSA-N
XLogP	19.47
TPSA	273.15 Å²
H-Bond Donors	4
H-Bond Acceptors	26
Rotatable Bonds	24
Heavy Atoms	139
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.81
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Analyze 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 161158015) is 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(CC5CCCN(C)C5)cc4)nc3n(CC(=O)N3CCCC3)c2=O)c(C(F)(F)F)c1.CN(C)CCn1c(=O)c(-c2ccc(C3CCOCC3)cc2F)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc21.CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CCCCS6)cc5)nc4n(Cc4nccs4)c3=O)c(Cl)c2)CC1.

What is the InChIKey of 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UPNYKHQPTDOMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N7O3.C34H35ClN6OS2.C33H39FN6O3/c1-25(50)48-18-6-8-34(48)28-11-14-31(33(21-28)39(40,41)42)32-20-29-22-43-38(45-36(29)49(37(32)52)24-35(51)47-16-3-4-17-47)44-30-12-9-26(10-13-30)19-27-7-5-15-46(2)23-27;1-40-14-11-22(12-15-40)24-7-10-27(29(35)19-24)28-18-25-20-37-34(39-32(25)41(33(28)42)21-31-36-13-17-44-31)38-26-8-5-23(6-9-26)30-4-2-3-16-43-30;1-39(2)14-15-40-31-24(18-29(32(40)41)28-10-5-23(19-30(28)34)22-11-16-42-17-12-22)20-36-33(38-31)37-25-6-8-26(9-7-25)43-27-4-3-13-35-21-27/h9-14,20-22,27,34H,3-8,15-19,23-24H2,1-2H3,(H,43,44,45);5-10,13,17-20,22,30H,2-4,11-12,14-16,21H2,1H3,(H,37,38,39);5-10,18-20,22,27,35H,3-4,11-17,21H2,1-2H3,(H,36,37,38).

What are the key properties of 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-[4-(1-acetylpyrrolidin-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)methyl]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]-2-[4-(thian-2-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-fluoro-4-(oxan-4-yl)phenyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161158015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).