(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide

C33H41N7O2S — CID 155518727

About (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide (PubChem CID 155518727) has the molecular formula C33H41N7O2S and a molecular weight of 599.81 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide
• PubChem CID: 155518727
• Molecular Formula: C33H41N7O2S
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.30
• IUPAC Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide
• SMILES: CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H41N7O2S/c1-7-8-13-31(41)34-26-18-27(30(42-6)19-29(26)39(4)16-15-38(2)3)36-33-35-25-14-17-43-21-24(25)32(37-33)23-20-40(5)28-12-10-9-11-22(23)28/h8-13,18-20H,7,14-17,21H2,1-6H3,(H,34,41)(H,35,36,37)/b13-8-
• InChIKey: HONXHUSIBHCYQH-JYRVWZFOSA-N
• XLogP: 6.08
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.81
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide?

The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide (CID 155518727) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide.

What is the SMILES notation for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide?

The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide is CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide?

The InChIKey is HONXHUSIBHCYQH-JYRVWZFOSA-N. The full InChI is InChI=1S/C33H41N7O2S/c1-7-8-13-31(41)34-26-18-27(30(42-6)19-29(26)39(4)16-15-38(2)3)36-33-35-25-14-17-43-21-24(25)32(37-33)23-20-40(5)28-12-10-9-11-22(23)28/h8-13,18-20H,7,14-17,21H2,1-6H3,(H,34,41)(H,35,36,37)/b13-8-.

What are the key properties of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide?

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide has a molecular weight of 599.81 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]pent-2-enamide is sourced from PubChem (CID 155518727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).