N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C33H41N7O2S — CID 129199928

About N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 129199928) has the molecular formula C33H41N7O2S and a molecular weight of 599.81 g/mol. Its IUPAC name is N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 129199928
• Molecular Formula: C33H41N7O2S
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.30
• IUPAC Name: N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(NC2=NC3C=CSC3=C(c3cn(C(C)(C)C)c4ccccc34)N2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H41N7O2S/c1-9-29(41)34-24-18-25(28(42-8)19-27(24)39(7)16-15-38(5)6)36-32-35-23-14-17-43-31(23)30(37-32)22-20-40(33(2,3)4)26-13-11-10-12-21(22)26/h9-14,17-20,23H,1,15-16H2,2-8H3,(H,34,41)(H2,35,36,37)
• InChIKey: PZCTYSCQQUDTAH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 86.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.81
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
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 N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 129199928) is N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC2=NC3C=CSC3=C(c3cn(C(C)(C)C)c4ccccc34)N2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is PZCTYSCQQUDTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2S/c1-9-29(41)34-24-18-25(28(42-8)19-27(24)39(7)16-15-38(5)6)36-32-35-23-14-17-43-31(23)30(37-32)22-20-40(33(2,3)4)26-13-11-10-12-21(22)26/h9-14,17-20,23H,1,15-16H2,2-8H3,(H,34,41)(H2,35,36,37).

What are the key properties of N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 599.81 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-tert-butylindol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 129199928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).