6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158555264) has the molecular formula C99H105F3N24O8S and a molecular weight of 1848.15 g/mol. Its IUPAC name is 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID	158555264
Molecular Formula	C99H105F3N24O8S
Molecular Weight	1848.15 g/mol
Exact Mass	1846.82
IUPAC Name	6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILES	C=C(C)N1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(-c3ccccc3)c2=O)nc1.CC(=O)N1CCC(c2ncc(-c3cc4cnc(Nc5ccc(OC6CCCNC6)cc5)nc4n(CC(F)(F)F)c3=O)cn2)CC1.CC(=O)N1CCCC(c2cn(C)c(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(-c4nccs4)c3=O)n2)C1
InChI	InChI=1S/C36H37N7O2.C32H35N9O3S.C31H33F3N8O3/c1-24(2)42-17-7-10-32(42)26-13-16-31(37-21-26)30-20-27-22-38-36(40-34(27)43(35(30)44)29-8-5-4-6-9-29)39-28-14-11-25(12-15-28)33-23-41(3)18-19-45-33;1-20(42)40-14-3-4-21(18-40)27-19-39(2)29(37-27)26-16-22-17-35-31(38-28(22)41(30(26)43)32-34-13-15-45-32)36-23-5-7-24(8-6-23)44-25-9-11-33-12-10-25;1-19(43)41-11-8-20(9-12-41)27-36-15-22(16-37-27)26-13-21-14-38-30(40-28(21)42(29(26)44)18-31(32,33)34)39-23-4-6-24(7-5-23)45-25-3-2-10-35-17-25/h4-6,8-9,11-16,20-22,32-33H,1,7,10,17-19,23H2,2-3H3,(H,38,39,40);5-8,13,15-17,19,21,25,33H,3-4,9-12,14,18H2,1-2H3,(H,35,36,38);4-7,13-16,20,25,35H,2-3,8-12,17-18H2,1H3,(H,38,39,40)
InChIKey	HQFDMRDFFOWOLE-UHFFFAOYSA-N
XLogP	14.91
TPSA	347.66 Å²
H-Bond Donors	5
H-Bond Acceptors	31
Rotatable Bonds	21
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.15
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Analyze 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]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-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (CID 158555264) is 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is C=C(C)N1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(-c3ccccc3)c2=O)nc1.CC(=O)N1CCC(c2ncc(-c3cc4cnc(Nc5ccc(OC6CCCNC6)cc5)nc4n(CC(F)(F)F)c3=O)cn2)CC1.CC(=O)N1CCCC(c2cn(C)c(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(-c4nccs4)c3=O)n2)C1.

What is the InChIKey of 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HQFDMRDFFOWOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O2.C32H35N9O3S.C31H33F3N8O3/c1-24(2)42-17-7-10-32(42)26-13-16-31(37-21-26)30-20-27-22-38-36(40-34(27)43(35(30)44)29-8-5-4-6-9-29)39-28-14-11-25(12-15-28)33-23-41(3)18-19-45-33;1-20(42)40-14-3-4-21(18-40)27-19-39(2)29(37-27)26-16-22-17-35-31(38-28(22)41(30(26)43)32-34-13-15-45-32)36-23-5-7-24(8-6-23)44-25-9-11-33-12-10-25;1-19(43)41-11-8-20(9-12-41)27-36-15-22(16-37-27)26-13-21-14-38-30(40-28(21)42(29(26)44)18-31(32,33)34)39-23-4-6-24(7-5-23)45-25-3-2-10-35-17-25/h4-6,8-9,11-16,20-22,32-33H,1,7,10,17-19,23H2,2-3H3,(H,38,39,40);5-8,13,15-17,19,21,25,33H,3-4,9-12,14,18H2,1-2H3,(H,35,36,38);4-7,13-16,20,25,35H,2-3,8-12,17-18H2,1H3,(H,38,39,40).

What are the key properties of 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-[4-(1-acetylpiperidin-3-yl)-1-methylimidazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-acetylpiperidin-4-yl)pyrimidin-5-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-8-phenyl-6-[5-(1-prop-1-en-2-ylpyrrolidin-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158555264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).