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

C29H28ClFN6O3S2 — CID 22018195

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018195) has the molecular formula C29H28ClFN6O3S2 and a molecular weight of 627.17 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22018195
• Molecular Formula: C29H28ClFN6O3S2
• Molecular Weight: 627.17 g/mol
• Exact Mass: 626.13
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCC(NCCS(C)(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C29H28ClFN6O3S2/c1-3-23(32-9-10-42(2,38)39)29-37-26(16-41-29)24-13-21-25(14-33-24)34-17-35-28(21)36-20-7-8-27(22(30)12-20)40-15-18-5-4-6-19(31)11-18/h4-8,11-14,16-17,23,32H,3,9-10,15H2,1-2H3,(H,34,35,36)
• InChIKey: FZDRCSNNWAPQNN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.17
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018195) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)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-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CCC(NCCS(C)(=O)=O)c1nc(-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-[1-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is FZDRCSNNWAPQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O3S2/c1-3-23(32-9-10-42(2,38)39)29-37-26(16-41-29)24-13-21-25(14-33-24)34-17-35-28(21)36-20-7-8-27(22(30)12-20)40-15-18-5-4-6-19(31)11-18/h4-8,11-14,16-17,23,32H,3,9-10,15H2,1-2H3,(H,34,35,36).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-methylsulfonylethylamino)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-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 627.17 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 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-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).