N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide

C30H33N7O2S — CID 129199352

About N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 129199352) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 129199352
• Molecular Formula: C30H33N7O2S
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(NC2=NC3C=CSC3=C(c3c[nH]c4ccccc34)N2)c(OC)cc1N1CCC(NC)CC1
• InChI: InChI=1S/C30H33N7O2S/c1-4-27(38)33-23-15-24(26(39-3)16-25(23)37-12-9-18(31-2)10-13-37)35-30-34-22-11-14-40-29(22)28(36-30)20-17-32-21-8-6-5-7-19(20)21/h4-8,11,14-18,22,31-32H,1,9-10,12-13H2,2-3H3,(H,33,38)(H2,34,35,36)
• InChIKey: GRAFUIJIOJSZNT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 105.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide (CID 129199352) is N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC2=NC3C=CSC3=C(c3c[nH]c4ccccc34)N2)c(OC)cc1N1CCC(NC)CC1.

What is the InChIKey of N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is GRAFUIJIOJSZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-4-27(38)33-23-15-24(26(39-3)16-25(23)37-12-9-18(31-2)10-13-37)35-30-34-22-11-14-40-29(22)28(36-30)20-17-32-21-8-6-5-7-19(20)21/h4-8,11,14-18,22,31-32H,1,9-10,12-13H2,2-3H3,(H,33,38)(H2,34,35,36).

What are the key properties of N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 555.71 g/mol, XLogP of 4.86, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1H-indol-3-yl)-3,7a-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(methylamino)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129199352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).