N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride

C24H21Cl2FN4OS — CID 10217834

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 10217834) has the molecular formula C24H21Cl2FN4OS and a molecular weight of 503.43 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 10217834
• Molecular Formula: C24H21Cl2FN4OS
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.08
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
• SMILES: CN(C)CC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.Cl
• InChI: InChI=1S/C24H20ClFN4OS.ClH/c1-30(2)10-4-7-19-13-21-23(32-19)24(28-15-27-21)29-18-8-9-22(20(25)12-18)31-14-16-5-3-6-17(26)11-16;/h3,5-6,8-9,11-13,15H,10,14H2,1-2H3,(H,27,28,29);1H
• InChIKey: VOUNPJOZVHRJDJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride (CID 10217834) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride is CN(C)CC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.Cl.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is VOUNPJOZVHRJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4OS.ClH/c1-30(2)10-4-7-19-13-21-23(32-19)24(28-15-27-21)29-18-8-9-22(20(25)12-18)31-14-16-5-3-6-17(26)11-16;/h3,5-6,8-9,11-13,15H,10,14H2,1-2H3,(H,27,28,29);1H.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 503.43 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(dimethylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 10217834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).