(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

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 CID: 155530706
• Molecular Formula: C₃₄H₄₂FN₇O₄S
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.30
• 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
• SMILES: 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
• InChI: 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-
• InChIKey: KZGYNPSICXKGJR-FLIBITNWSA-N
• XLogP: 5.15
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 155530706 — identifiers, structure, computed properties (public domain)

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