2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one

2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158223828) has the molecular formula C96H102FN23O4S3 and a molecular weight of 1757.23 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one
PubChem CID	158223828
Molecular Formula	C96H102FN23O4S3
Molecular Weight	1757.23 g/mol
Exact Mass	1755.76
IUPAC Name	2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one
SMILES	C.CCn1c(=O)c(-c2nc(-c3ccsc3)sc2C)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(-c5nc(-c6cccnc6)cn5C)c(=O)n(-c5ccccc5)c4n3)cc2)CC1.Cc1nn(C2=CCN=C2)c(C)c1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CC2CCOCC2)c1=O
InChI	InChI=1S/C34H40FN9O2.C34H32N8O.C27H26N6OS3.CH4/c1-20-17-42(18-21(2)38-20)30-6-5-26(14-29(30)35)39-34-37-15-25-13-28(31-22(3)41-44(23(31)4)27-7-10-36-16-27)33(45)43(32(25)40-34)19-24-8-11-46-12-9-24;1-40-17-14-24(15-18-40)23-10-12-27(13-11-23)37-34-36-21-26-19-29(32-38-30(22-41(32)2)25-7-6-16-35-20-25)33(43)42(31(26)39-34)28-8-4-3-5-9-28;1-3-33-24-19(12-21(26(33)34)23-16(2)37-25(31-23)18-8-10-35-15-18)13-29-27(32-24)30-20-6-4-17(5-7-20)22-14-28-9-11-36-22;/h5-7,13-16,20-21,24,38H,8-12,17-19H2,1-4H3,(H,37,39,40);3-13,16,19-22,24H,14-15,17-18H2,1-2H3,(H,36,37,39);4-8,10,12-13,15,22,28H,3,9,11,14H2,1-2H3,(H,29,30,32);1H4/t20-,21+;;;
InChIKey	GDOHPUXNGDNPOZ-UHWYODDOSA-N
XLogP	17.22
TPSA	292.98 Å²
H-Bond Donors	5
H-Bond Acceptors	30
Rotatable Bonds	19
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.23
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one (CID 158223828) is 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one is C.CCn1c(=O)c(-c2nc(-c3ccsc3)sc2C)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.CN1CCC(c2ccc(Nc3ncc4cc(-c5nc(-c6cccnc6)cn5C)c(=O)n(-c5ccccc5)c4n3)cc2)CC1.Cc1nn(C2=CCN=C2)c(C)c1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CC2CCOCC2)c1=O.

What is the InChIKey of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GDOHPUXNGDNPOZ-UHWYODDOSA-N. The full InChI is InChI=1S/C34H40FN9O2.C34H32N8O.C27H26N6OS3.CH4/c1-20-17-42(18-21(2)38-20)30-6-5-26(14-29(30)35)39-34-37-15-25-13-28(31-22(3)41-44(23(31)4)27-7-10-36-16-27)33(45)43(32(25)40-34)19-24-8-11-46-12-9-24;1-40-17-14-24(15-18-40)23-10-12-27(13-11-23)37-34-36-21-26-19-29(32-38-30(22-41(32)2)25-7-6-16-35-20-25)33(43)42(31(26)39-34)28-8-4-3-5-9-28;1-3-33-24-19(12-21(26(33)34)23-16(2)37-25(31-23)18-8-10-35-15-18)13-29-27(32-24)30-20-6-4-17(5-7-20)22-14-28-9-11-36-22;/h5-7,13-16,20-21,24,38H,8-12,17-19H2,1-4H3,(H,37,39,40);3-13,16,19-22,24H,14-15,17-18H2,1-2H3,(H,36,37,39);4-8,10,12-13,15,22,28H,3,9,11,14H2,1-2H3,(H,29,30,32);1H4/t20-,21+;;;.

What are the key properties of 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158223828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).