N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C34H31ClFN7O3S2 — CID 68873108

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 68873108) has the molecular formula C34H31ClFN7O3S2 and a molecular weight of 704.25 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 68873108
• Molecular Formula: C34H31ClFN7O3S2
• Molecular Weight: 704.25 g/mol
• Exact Mass: 703.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN(CCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C34H31ClFN7O3S2/c1-43(14-15-48(44,45)33-9-2-3-12-37-33)13-5-8-32-42-30(21-47-32)28-18-26-29(19-38-28)39-22-40-34(26)41-25-10-11-31(27(35)17-25)46-20-23-6-4-7-24(36)16-23/h2-4,6-7,9-12,16-19,21-22H,5,8,13-15,20H2,1H3,(H,39,40,41)
• InChIKey: OOQRLSVKICKHBZ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.25
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 68873108) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CN(CCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is OOQRLSVKICKHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN7O3S2/c1-43(14-15-48(44,45)33-9-2-3-12-37-33)13-5-8-32-42-30(21-47-32)28-18-26-29(19-38-28)39-22-40-34(26)41-25-10-11-31(27(35)17-25)46-20-23-6-4-7-24(36)16-23/h2-4,6-7,9-12,16-19,21-22H,5,8,13-15,20H2,1H3,(H,39,40,41).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 704.25 g/mol, XLogP of 7.00, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68873108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).