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

C29H29ClFN5OS — CID 44532895

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 44532895) has the molecular formula C29H29ClFN5OS and a molecular weight of 550.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 44532895
• Molecular Formula: C29H29ClFN5OS
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.18
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: CN(C)C1CCN(CC#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1
• InChI: InChI=1S/C29H29ClFN5OS/c1-35(2)23-10-13-36(14-11-23)12-4-7-24-17-26-28(38-24)29(33-19-32-26)34-22-8-9-27(25(30)16-22)37-18-20-5-3-6-21(31)15-20/h3,5-6,8-9,15-17,19,23H,10-14,18H2,1-2H3,(H,32,33,34)
• InChIKey: GLUDNWAIPFZUTK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine (CID 44532895) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine is CN(C)C1CCN(CC#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1.

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

The InChIKey is GLUDNWAIPFZUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5OS/c1-35(2)23-10-13-36(14-11-23)12-4-7-24-17-26-28(38-24)29(33-19-32-26)34-22-8-9-27(25(30)16-22)37-18-20-5-3-6-21(31)15-20/h3,5-6,8-9,15-17,19,23H,10-14,18H2,1-2H3,(H,32,33,34).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 550.10 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[4-(dimethylamino)piperidin-1-yl]prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 44532895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).