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

C33H29ClFN7O3S2 — CID 22017752

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22017752) has the molecular formula C33H29ClFN7O3S2 and a molecular weight of 690.23 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-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-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22017752
• Molecular Formula: C33H29ClFN7O3S2
• Molecular Weight: 690.23 g/mol
• Exact Mass: 689.14
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)N(C)CCS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C33H29ClFN7O3S2/c1-21(42(2)12-13-47(43,44)31-8-3-4-11-36-31)33-41-29(19-46-33)27-16-25-28(17-37-27)38-20-39-32(25)40-24-9-10-30(26(34)15-24)45-18-22-6-5-7-23(35)14-22/h3-11,14-17,19-21H,12-13,18H2,1-2H3,(H,38,39,40)
• InChIKey: ZXBKJMRQSGEHKI-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.23
LogP ≤ 5	7.13
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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-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-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22017752) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-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-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-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-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC(c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)N(C)CCS(=O)(=O)c1ccccn1.

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

The InChIKey is ZXBKJMRQSGEHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN7O3S2/c1-21(42(2)12-13-47(43,44)31-8-3-4-11-36-31)33-41-29(19-46-33)27-16-25-28(17-37-27)38-20-39-32(25)40-24-9-10-30(26(34)15-24)45-18-22-6-5-7-23(35)14-22/h3-11,14-17,19-21H,12-13,18H2,1-2H3,(H,38,39,40).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 690.23 g/mol, XLogP of 7.13, 12 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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22017752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).