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

C32H25ClFN7O3S2 — CID 87608457

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87608457) has the molecular formula C32H25ClFN7O3S2 and a molecular weight of 674.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-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-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 87608457
• Molecular Formula: C32H25ClFN7O3S2
• Molecular Weight: 674.18 g/mol
• Exact Mass: 673.11
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: O=S(=O)=CN(CCc1ccccn1)Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C32H25ClFN7O3S2/c33-26-13-24(7-8-30(26)44-17-21-4-3-5-22(34)12-21)39-32-25-14-27(36-15-28(25)37-19-38-32)29-18-45-31(40-29)16-41(20-46(42)43)11-9-23-6-1-2-10-35-23/h1-8,10,12-15,18-20H,9,11,16-17H2,(H,37,38,39)
• InChIKey: RQMPDDQNKMPFBZ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.18
LogP ≤ 5	6.34
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-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-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-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 87608457) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-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-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-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-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)=CN(CCc1ccccn1)Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1.

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

The InChIKey is RQMPDDQNKMPFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFN7O3S2/c33-26-13-24(7-8-30(26)44-17-21-4-3-5-22(34)12-21)39-32-25-14-27(36-15-28(25)37-19-38-32)29-18-45-31(40-29)16-41(20-46(42)43)11-9-23-6-1-2-10-35-23/h1-8,10,12-15,18-20H,9,11,16-17H2,(H,37,38,39).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 674.18 g/mol, XLogP of 6.34, 12 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-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87608457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).