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

C34H29ClFN7O3S2 — CID 87608282

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87608282) has the molecular formula C34H29ClFN7O3S2 and a molecular weight of 702.24 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)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-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 87608282
• Molecular Formula: C34H29ClFN7O3S2
• Molecular Weight: 702.24 g/mol
• Exact Mass: 701.14
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCC(c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)N(C=S(=O)=O)CCc1ccccn1
• InChI: InChI=1S/C34H29ClFN7O3S2/c1-2-31(43(21-48(44)45)13-11-24-8-3-4-12-37-24)34-42-30(19-47-34)28-16-26-29(17-38-28)39-20-40-33(26)41-25-9-10-32(27(35)15-25)46-18-22-6-5-7-23(36)14-22/h3-10,12,14-17,19-21,31H,2,11,13,18H2,1H3,(H,39,40,41)
• InChIKey: DYWMICHVLUJLHW-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.24
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)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-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 87608282) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)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-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)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-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CCC(c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)N(C=S(=O)=O)CCc1ccccn1.

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

The InChIKey is DYWMICHVLUJLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN7O3S2/c1-2-31(43(21-48(44)45)13-11-24-8-3-4-12-37-24)34-42-30(19-47-34)28-16-26-29(17-38-28)39-20-40-33(26)41-25-9-10-32(27(35)15-25)46-18-22-6-5-7-23(36)14-22/h3-10,12,14-17,19-21,31H,2,11,13,18H2,1H3,(H,39,40,41).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 702.24 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87608282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).