(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide

C34H42FN7O4S — CID 155530706

IUPAC(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CS(=O)(=O)CC2
InChIInChI=1S/C34H42FN7O4S/c1-21(2)8-11-32(43)36-27-17-28(31(46-7)18-30(27)41(5)14-13-40(3)4)38-34-37-26-12-15-47(44,45)20-25(26)33(39-34)24-19-42(6)29-10-9-22(35)16-23(24)29/h8-11,16-19,21H,12-15,20H2,1-7H3,(H,36,43)(H,37,38,39)/b11-8-
InChIKeyKZGYNPSICXKGJR-FLIBITNWSA-N
MW663.82 g/mol
LogP5.15
Rot. Bonds11

About (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide (PubChem CID 155530706) has the molecular formula C34H42FN7O4S and a molecular weight of 663.82 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide
PubChem CID155530706
Molecular FormulaC34H42FN7O4S
Molecular Weight663.82 g/mol
Exact Mass663.30
IUPAC Name(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CS(=O)(=O)CC2
InChIInChI=1S/C34H42FN7O4S/c1-21(2)8-11-32(43)36-27-17-28(31(46-7)18-30(27)41(5)14-13-40(3)4)38-34-37-26-12-15-47(44,45)20-25(26)33(39-34)24-19-42(6)29-10-9-22(35)16-23(24)29/h8-11,16-19,21H,12-15,20H2,1-7H3,(H,36,43)(H,37,38,39)/b11-8-
InChIKeyKZGYNPSICXKGJR-FLIBITNWSA-N
XLogP5.15
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide?
The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide (CID 155530706) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CS(=O)(=O)CC2.
What is the InChIKey of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide?
The InChIKey is KZGYNPSICXKGJR-FLIBITNWSA-N. The full InChI is InChI=1S/C34H42FN7O4S/c1-21(2)8-11-32(43)36-27-17-28(31(46-7)18-30(27)41(5)14-13-40(3)4)38-34-37-26-12-15-47(44,45)20-25(26)33(39-34)24-19-42(6)29-10-9-22(35)16-23(24)29/h8-11,16-19,21H,12-15,20H2,1-7H3,(H,36,43)(H,37,38,39)/b11-8-.
What are the key properties of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide?
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide has a molecular weight of 663.82 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-methylpent-2-enamide is sourced from PubChem (CID 155530706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).