N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide

C30H20ClFN6O2S — CID 10312157

About N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide

N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide (PubChem CID 10312157) has the molecular formula C30H20ClFN6O2S and a molecular weight of 583.05 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide
• PubChem CID: 10312157
• Molecular Formula: C30H20ClFN6O2S
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.10
• IUPAC Name: N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide
• SMILES: O=C(NCC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1)c1n[nH]c2ccccc12
• InChI: InChI=1S/C30H20ClFN6O2S/c31-23-14-20(10-11-26(23)40-16-18-5-3-6-19(32)13-18)36-29-28-25(34-17-35-29)15-21(41-28)7-4-12-33-30(39)27-22-8-1-2-9-24(22)37-38-27/h1-3,5-6,8-11,13-15,17H,12,16H2,(H,33,39)(H,37,38)(H,34,35,36)
• InChIKey: OIEXOXZZKPKHQS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide (CID 10312157) is N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide is O=C(NCC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1)c1n[nH]c2ccccc12.

What is the InChIKey of N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide?

The InChIKey is OIEXOXZZKPKHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClFN6O2S/c31-23-14-20(10-11-26(23)40-16-18-5-3-6-19(32)13-18)36-29-28-25(34-17-35-29)15-21(41-28)7-4-12-33-30(39)27-22-8-1-2-9-24(22)37-38-27/h1-3,5-6,8-11,13-15,17H,12,16H2,(H,33,39)(H,37,38)(H,34,35,36).

What are the key properties of N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide?

N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide has a molecular weight of 583.05 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 10312157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).