8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride

C71H82ClN19O7S — CID 167609585

IUPAC8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride
SMILESCCC.CN(C)Cc1c[nH]c2cc(N)ccc12.CN(C)Cc1c[nH]c2cc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)ccc12.CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12.CS(=O)c1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1.Cl.O=[N+]([O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H25N7O.C14H14N4O2S.C11H13N3O2.C11H15N3.C8H6N2O2.C3H8.ClH/c1-30(2)14-17-13-26-21-10-18(7-8-20(17)21)28-24-27-12-16-9-15(11-25)23(32)31(22(16)29-24)19-5-3-4-6-19;1-21(20)14-16-8-10-6-9(7-15)13(19)18(12(10)17-14)11-4-2-3-5-11;1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11;1-14(2)7-8-6-13-11-5-9(12)3-4-10(8)11;11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-3-2;/h7-10,12-13,19,26H,3-6,14H2,1-2H3,(H,27,28,29);6,8,11H,2-5H2,1H3;3-6,12H,7H2,1-2H3;3-6,13H,7,12H2,1-2H3;1-5,9H;3H2,1-2H3;1H
InChIKeyJXGIBODQHBGHRM-UHFFFAOYSA-N
MW1381.08 g/mol
LogP13.44
Rot. Bonds13

About 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride

8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride (PubChem CID 167609585) has the molecular formula C71H82ClN19O7S and a molecular weight of 1381.08 g/mol. Its IUPAC name is 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride.

Molecular Properties

Compound Name8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride
PubChem CID167609585
Molecular FormulaC71H82ClN19O7S
Molecular Weight1381.08 g/mol
Exact Mass1379.61
IUPAC Name8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride
SMILESCCC.CN(C)Cc1c[nH]c2cc(N)ccc12.CN(C)Cc1c[nH]c2cc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)ccc12.CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12.CS(=O)c1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1.Cl.O=[N+]([O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H25N7O.C14H14N4O2S.C11H13N3O2.C11H15N3.C8H6N2O2.C3H8.ClH/c1-30(2)14-17-13-26-21-10-18(7-8-20(17)21)28-24-27-12-16-9-15(11-25)23(32)31(22(16)29-24)19-5-3-4-6-19;1-21(20)14-16-8-10-6-9(7-15)13(19)18(12(10)17-14)11-4-2-3-5-11;1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11;1-14(2)7-8-6-13-11-5-9(12)3-4-10(8)11;11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-3-2;/h7-10,12-13,19,26H,3-6,14H2,1-2H3,(H,27,28,29);6,8,11H,2-5H2,1H3;3-6,12H,7H2,1-2H3;3-6,13H,7,12H2,1-2H3;1-5,9H;3H2,1-2H3;1H
InChIKeyJXGIBODQHBGHRM-UHFFFAOYSA-N
XLogP13.44
TPSA357.42 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001381.08
LogP ≤ 513.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride with MolForge

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Related Compounds

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
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-[[5-[2-(dimethylamino)ethyl]naphthalen-2-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458554
8-cyclopentyl-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458377
8-cyclopentyl-7-oxo-2-[(1-oxo-3-piperazin-1-yl-2H-isoquinolin-6-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458784
8-cyclopentyl-2-[[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458625
8-cyclopentyl-7-oxo-2-[(2-piperidin-4-yl-1-benzofuran-5-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458829
2-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458409
8-cyclopentyl-7-oxo-2-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458658
8-cyclopentyl-7-oxo-2-[(2-oxo-1-piperidin-4-yl-4-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458454
8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458581
8-cyclopentyl-7-oxo-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572426

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride?
The IUPAC name of 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride (CID 167609585) is 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride.
What is the SMILES notation for 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride?
The canonical SMILES for 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride is CCC.CN(C)Cc1c[nH]c2cc(N)ccc12.CN(C)Cc1c[nH]c2cc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)ccc12.CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12.CS(=O)c1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1.Cl.O=[N+]([O-])c1ccc2cc[nH]c2c1.
What is the InChIKey of 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride?
The InChIKey is JXGIBODQHBGHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O.C14H14N4O2S.C11H13N3O2.C11H15N3.C8H6N2O2.C3H8.ClH/c1-30(2)14-17-13-26-21-10-18(7-8-20(17)21)28-24-27-12-16-9-15(11-25)23(32)31(22(16)29-24)19-5-3-4-6-19;1-21(20)14-16-8-10-6-9(7-15)13(19)18(12(10)17-14)11-4-2-3-5-11;1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11;1-14(2)7-8-6-13-11-5-9(12)3-4-10(8)11;11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-3-2;/h7-10,12-13,19,26H,3-6,14H2,1-2H3,(H,27,28,29);6,8,11H,2-5H2,1H3;3-6,12H,7H2,1-2H3;3-6,13H,7,12H2,1-2H3;1-5,9H;3H2,1-2H3;1H.
What are the key properties of 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride?
8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride has a molecular weight of 1381.08 g/mol, XLogP of 13.44, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[[3-[(dimethylamino)methyl]-1H-indol-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;3-[(dimethylamino)methyl]-1H-indol-6-amine;N,N-dimethyl-1-(6-nitro-1H-indol-3-yl)methanamine;6-nitro-1H-indole;propane;hydrochloride is sourced from PubChem (CID 167609585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).