(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]pent-2-enamide

C33H40FN7O4S — CID 155510729

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]pent-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]pent-2-enamide (PubChem CID 155510729) has the molecular formula C33H40FN7O4S and a molecular weight of 649.79 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]pent-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]pent-2-enamide
• PubChem CID: 155510729
• Molecular Formula: C33H40FN7O4S
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.28
• 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]pent-2-enamide
• SMILES: CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H40FN7O4S/c1-7-8-9-31(42)35-26-17-27(30(45-6)18-29(26)40(4)14-13-39(2)3)37-33-36-25-12-15-46(43,44)20-24(25)32(38-33)23-19-41(5)28-11-10-21(34)16-22(23)28/h8-11,16-19H,7,12-15,20H2,1-6H3,(H,35,42)(H,36,37,38)/b9-8-
• InChIKey: XUKLLELAGPLPSE-HJWRWDBZSA-N
• XLogP: 4.90
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	4.90
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]pent-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]pent-2-enamide (CID 155510729) 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]pent-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]pent-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]pent-2-enamide is CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C.

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]pent-2-enamide?

The InChIKey is XUKLLELAGPLPSE-HJWRWDBZSA-N. The full InChI is InChI=1S/C33H40FN7O4S/c1-7-8-9-31(42)35-26-17-27(30(45-6)18-29(26)40(4)14-13-39(2)3)37-33-36-25-12-15-46(43,44)20-24(25)32(38-33)23-19-41(5)28-11-10-21(34)16-22(23)28/h8-11,16-19H,7,12-15,20H2,1-6H3,(H,35,42)(H,36,37,38)/b9-8-.

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]pent-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]pent-2-enamide has a molecular weight of 649.79 g/mol, XLogP of 4.90, 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]pent-2-enamide is sourced from PubChem (CID 155510729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).