N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C29H27ClFN5O4S2 — CID 22017805

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22017805) has the molecular formula C29H27ClFN5O4S2 and a molecular weight of 628.15 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-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-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22017805
• Molecular Formula: C29H27ClFN5O4S2
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.12
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)S(=O)(=O)CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C29H27ClFN5O4S2/c1-18(2)42(37,38)9-8-39-15-28-36-26(16-41-28)24-12-22-25(13-32-24)33-17-34-29(22)35-21-6-7-27(23(30)11-21)40-14-19-4-3-5-20(31)10-19/h3-7,10-13,16-18H,8-9,14-15H2,1-2H3,(H,33,34,35)
• InChIKey: HRGOARCYIMOBSV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-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-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22017805) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-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-propan-2-ylsulfonylethoxymethyl)-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-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC(C)S(=O)(=O)CCOCc1nc(-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-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is HRGOARCYIMOBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O4S2/c1-18(2)42(37,38)9-8-39-15-28-36-26(16-41-28)24-12-22-25(13-32-24)33-17-34-29(22)35-21-6-7-27(23(30)11-21)40-14-19-4-3-5-20(31)10-19/h3-7,10-13,16-18H,8-9,14-15H2,1-2H3,(H,33,34,35).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 628.15 g/mol, XLogP of 6.60, 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-propan-2-ylsulfonylethoxymethyl)-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22017805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).