8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158730753) has the molecular formula C95H94F3N17O13S3 and a molecular weight of 1835.10 g/mol. Its IUPAC name is 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID	158730753
Molecular Formula	C95H94F3N17O13S3
Molecular Weight	1835.10 g/mol
Exact Mass	1833.63
IUPAC Name	8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILES	C=S(=O)(CC(F)(F)F)c1cccc(Cn2c(=O)c(C(=O)C3CC3)cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc32)c1.CCOc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2ccccc2S(=O)c2ccncc2)c1=O.CN1CCOC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(Cc5ncoc5S(=O)(=O)c5ccccc5)c4n3)cc2)C1
InChI	InChI=1S/C32H32F3N5O4S.C32H32N6O4S.C31H30N6O5S/c1-45(43,19-32(33,34)35)26-4-2-3-20(15-26)18-40-29-22(16-27(30(40)42)28(41)21-5-6-21)17-37-31(39-29)38-23-7-9-24(10-8-23)44-25-11-13-36-14-12-25;1-2-41-28-18-23-19-35-32(36-24-9-11-25(12-10-24)42-26-7-5-15-34-20-26)37-30(23)38(31(28)39)21-22-6-3-4-8-29(22)43(40)27-13-16-33-17-14-27;1-36-13-14-41-27(18-36)21-9-11-23(12-10-21)34-31-32-16-22-15-25(20-7-8-20)29(38)37(28(22)35-31)17-26-30(42-19-33-26)43(39,40)24-5-3-2-4-6-24/h2-4,7-10,15-17,21,25,36H,1,5-6,11-14,18-19H2,(H,37,38,39);3-4,6,8-14,16-19,26,34H,2,5,7,15,20-21H2,1H3,(H,35,36,37);2-6,9-12,15-16,19-20,27H,7-8,13-14,17-18H2,1H3,(H,32,34,35)
InChIKey	ILBLENMRAXATOJ-UHFFFAOYSA-N
XLogP	13.90
TPSA	367.92 Å²
H-Bond Donors	5
H-Bond Acceptors	30
Rotatable Bonds	28
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.10
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158730753) is 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)c1cccc(Cn2c(=O)c(C(=O)C3CC3)cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc32)c1.CCOc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2ccccc2S(=O)c2ccncc2)c1=O.CN1CCOC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(Cc5ncoc5S(=O)(=O)c5ccccc5)c4n3)cc2)C1.

What is the InChIKey of 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ILBLENMRAXATOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4S.C32H32N6O4S.C31H30N6O5S/c1-45(43,19-32(33,34)35)26-4-2-3-20(15-26)18-40-29-22(16-27(30(40)42)28(41)21-5-6-21)17-37-31(39-29)38-23-7-9-24(10-8-23)44-25-11-13-36-14-12-25;1-2-41-28-18-23-19-35-32(36-24-9-11-25(12-10-24)42-26-7-5-15-34-20-26)37-30(23)38(31(28)39)21-22-6-3-4-8-29(22)43(40)27-13-16-33-17-14-27;1-36-13-14-41-27(18-36)21-9-11-23(12-10-21)34-31-32-16-22-15-25(20-7-8-20)29(38)37(28(22)35-31)17-26-30(42-19-33-26)43(39,40)24-5-3-2-4-6-24/h2-4,7-10,15-17,21,25,36H,1,5-6,11-14,18-19H2,(H,37,38,39);3-4,6,8-14,16-19,26,34H,2,5,7,15,20-21H2,1H3,(H,35,36,37);2-6,9-12,15-16,19-20,27H,7-8,13-14,17-18H2,1H3,(H,32,34,35).

What are the key properties of 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 8-[[5-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-6-cyclopropyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(cyclopropanecarbonyl)-8-[[3-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]methyl]-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-(4-piperidin-3-yloxyanilino)-8-[(2-pyridin-4-ylsulfinylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158730753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).