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

C23H18ClFN4OS — CID 59982251

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 59982251) has the molecular formula C23H18ClFN4OS and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 59982251
• Molecular Formula: C23H18ClFN4OS
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.09
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: CNCC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
• InChI: InChI=1S/C23H18ClFN4OS/c1-26-9-3-6-18-12-19-22(27-14-28-23(19)31-18)29-17-7-8-21(20(24)11-17)30-13-15-4-2-5-16(25)10-15/h2,4-5,7-8,10-12,14,26H,9,13H2,1H3,(H,27,28,29)
• InChIKey: KREZODZGIZFQAT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine (CID 59982251) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine is CNCC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1.

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

The InChIKey is KREZODZGIZFQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4OS/c1-26-9-3-6-18-12-19-22(27-14-28-23(19)31-18)29-17-7-8-21(20(24)11-17)30-13-15-4-2-5-16(25)10-15/h2,4-5,7-8,10-12,14,26H,9,13H2,1H3,(H,27,28,29).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 452.94 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 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-(methylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59982251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).