8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159290047) has the molecular formula C92H84F4N20O6S and a molecular weight of 1673.88 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	159290047
Molecular Formula	C92H84F4N20O6S
Molecular Weight	1673.88 g/mol
Exact Mass	1672.65
IUPAC Name	8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILES	CN(C)CCn1c(=O)c(-c2ccccc2-c2cnoc2)cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc21.O=c1c(-c2ccc(-c3ccco3)cc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1-c1ccccc1.O=c1c(-c2ccc(C3=CCC=N3)cn2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1CC(F)(F)F
InChI	InChI=1S/C33H27N5O2S.C31H33N7O3.C28H24F4N8O/c39-32-28(22-8-10-23(11-9-22)29-7-4-17-40-29)19-25-20-35-33(37-31(25)38(32)27-5-2-1-3-6-27)36-26-14-12-24(13-15-26)30-21-34-16-18-41-30;1-36(2)14-15-38-29-21(16-28(30(38)39)27-7-5-4-6-26(27)22-18-33-40-20-22)17-32-31(35-29)34-23-8-10-24(11-9-23)41-25-12-13-37(3)19-25;29-21-13-19(4-6-24(21)39-10-8-33-9-11-39)37-27-36-15-18-12-20(26(41)40(25(18)38-27)16-28(30,31)32)23-5-3-17(14-35-23)22-2-1-7-34-22/h1-15,17,19-20,30,34H,16,18,21H2,(H,35,36,37);4-11,16-18,20,25H,12-15,19H2,1-3H3,(H,32,34,35);2-7,12-15,33H,1,8-11,16H2,(H,36,37,38)
InChIKey	KZZOSUSPEYCBKB-UHFFFAOYSA-N
XLogP	15.85
TPSA	286.86 Å²
H-Bond Donors	5
H-Bond Acceptors	27
Rotatable Bonds	21
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.88
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 159290047) is 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CN(C)CCn1c(=O)c(-c2ccccc2-c2cnoc2)cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc21.O=c1c(-c2ccc(-c3ccco3)cc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1-c1ccccc1.O=c1c(-c2ccc(C3=CCC=N3)cn2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1CC(F)(F)F.

What is the InChIKey of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KZZOSUSPEYCBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O2S.C31H33N7O3.C28H24F4N8O/c39-32-28(22-8-10-23(11-9-22)29-7-4-17-40-29)19-25-20-35-33(37-31(25)38(32)27-5-2-1-3-6-27)36-26-14-12-24(13-15-26)30-21-34-16-18-41-30;1-36(2)14-15-38-29-21(16-28(30(38)39)27-7-5-4-6-26(27)22-18-33-40-20-22)17-32-31(35-29)34-23-8-10-24(11-9-23)41-25-12-13-37(3)19-25;29-21-13-19(4-6-24(21)39-10-8-33-9-11-39)37-27-36-15-18-12-20(26(41)40(25(18)38-27)16-28(30,31)32)23-5-3-17(14-35-23)22-2-1-7-34-22/h1-15,17,19-20,30,34H,16,18,21H2,(H,35,36,37);4-11,16-18,20,25H,12-15,19H2,1-3H3,(H,32,34,35);2-7,12-15,33H,1,8-11,16H2,(H,36,37,38).

What are the key properties of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[2-(1,2-oxazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[5-(3H-pyrrol-5-yl)-2-pyridinyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(furan-2-yl)phenyl]-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159290047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).