8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline

C58H77N11O5S — CID 165099330

IUPAC8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline
SMILESCC(C)C(=O)c1cc2cnc(S(C)=O)nc2n(C2CCCC2)c1=O.CC1CC(C)CN(c2ccc(N)cc2)C1.CC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1
InChIInChI=1S/C28H36N6O2.C17H21N3O3S.C13H20N2/c1-17(2)25(35)24-13-20-14-29-28(32-26(20)34(27(24)36)23-7-5-6-8-23)31-21-9-11-22(12-10-21)33-15-18(3)30-19(4)16-33;1-10(2)14(21)13-8-11-9-18-17(24(3)23)19-15(11)20(16(13)22)12-6-4-5-7-12;1-10-7-11(2)9-15(8-10)13-5-3-12(14)4-6-13/h9-14,17-19,23,30H,5-8,15-16H2,1-4H3,(H,29,31,32);8-10,12H,4-7H2,1-3H3;3-6,10-11H,7-9,14H2,1-2H3
InChIKeyYBDQJKDRPJKSMA-UHFFFAOYSA-N
MW1040.39 g/mol
LogP9.91
Rot. Bonds11

About 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline

8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline (PubChem CID 165099330) has the molecular formula C58H77N11O5S and a molecular weight of 1040.39 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline
PubChem CID165099330
Molecular FormulaC58H77N11O5S
Molecular Weight1040.39 g/mol
Exact Mass1039.58
IUPAC Name8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline
SMILESCC(C)C(=O)c1cc2cnc(S(C)=O)nc2n(C2CCCC2)c1=O.CC1CC(C)CN(c2ccc(N)cc2)C1.CC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1
InChIInChI=1S/C28H36N6O2.C17H21N3O3S.C13H20N2/c1-17(2)25(35)24-13-20-14-29-28(32-26(20)34(27(24)36)23-7-5-6-8-23)31-21-9-11-22(12-10-21)33-15-18(3)30-19(4)16-33;1-10(2)14(21)13-8-11-9-18-17(24(3)23)19-15(11)20(16(13)22)12-6-4-5-7-12;1-10-7-11(2)9-15(8-10)13-5-3-12(14)4-6-13/h9-14,17-19,23,30H,5-8,15-16H2,1-4H3,(H,29,31,32);8-10,12H,4-7H2,1-3H3;3-6,10-11H,7-9,14H2,1-2H3
InChIKeyYBDQJKDRPJKSMA-UHFFFAOYSA-N
XLogP9.91
TPSA203.33 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.39
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline with MolForge

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Related Compounds

8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one
CID 164813630
8-cyclopentyl-2-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329819
8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;4-(1-methylpiperidin-4-yl)aniline
CID 167710440
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
CID 139969358
N-[6-[(6-amino-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]acetamide
CID 18455535
(8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)methyl acetate
CID 11439492
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 68860000
3-amino-N-[2-(dimethylamino)ethyl]benzamide;3-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-[2-(dimethylamino)ethyl]benzamide;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 167704008
N-[6-[[8-cyclopentyl-6-(hydroxymethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]acetamide
CID 22329966
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
CID 18375092
8-cyclopentyl-6-(methoxymethyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
CID 11151391

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline?
The IUPAC name of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline (CID 165099330) is 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline.
What is the SMILES notation for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline?
The canonical SMILES for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline is CC(C)C(=O)c1cc2cnc(S(C)=O)nc2n(C2CCCC2)c1=O.CC1CC(C)CN(c2ccc(N)cc2)C1.CC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1.
What is the InChIKey of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline?
The InChIKey is YBDQJKDRPJKSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2.C17H21N3O3S.C13H20N2/c1-17(2)25(35)24-13-20-14-29-28(32-26(20)34(27(24)36)23-7-5-6-8-23)31-21-9-11-22(12-10-21)33-15-18(3)30-19(4)16-33;1-10(2)14(21)13-8-11-9-18-17(24(3)23)19-15(11)20(16(13)22)12-6-4-5-7-12;1-10-7-11(2)9-15(8-10)13-5-3-12(14)4-6-13/h9-14,17-19,23,30H,5-8,15-16H2,1-4H3,(H,29,31,32);8-10,12H,4-7H2,1-3H3;3-6,10-11H,7-9,14H2,1-2H3.
What are the key properties of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline?
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline has a molecular weight of 1040.39 g/mol, XLogP of 9.91, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline is sourced from PubChem (CID 165099330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).