(3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one

C32H28Cl2N6O2 — CID 158203956

About (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one

(3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one (PubChem CID 158203956) has the molecular formula C32H28Cl2N6O2 and a molecular weight of 599.52 g/mol. Its IUPAC name is (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one
• PubChem CID: 158203956
• Molecular Formula: C32H28Cl2N6O2
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.17
• IUPAC Name: (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C32H28Cl2N6O2/c1-42-32-20(18-35-17-19-8-10-21(41)16-19)9-11-25(40-32)24-6-2-4-22(28(24)33)23-5-3-7-26(29(23)34)39-31-30-27(12-13-38-31)36-14-15-37-30/h2-7,9,11-15,19,35H,8,10,16-18H2,1H3,(H,38,39)/t19-/m1/s1
• InChIKey: GBGQJLIKHUIUDB-LJQANCHMSA-N
• XLogP: 7.27
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

The IUPAC name of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one (CID 158203956) is (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one.

What is the SMILES notation for (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

The canonical SMILES for (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1.

What is the InChIKey of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

The InChIKey is GBGQJLIKHUIUDB-LJQANCHMSA-N. The full InChI is InChI=1S/C32H28Cl2N6O2/c1-42-32-20(18-35-17-19-8-10-21(41)16-19)9-11-25(40-32)24-6-2-4-22(28(24)33)23-5-3-7-26(29(23)34)39-31-30-27(12-13-38-31)36-14-15-37-30/h2-7,9,11-15,19,35H,8,10,16-18H2,1H3,(H,38,39)/t19-/m1/s1.

What are the key properties of (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one?

(3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one has a molecular weight of 599.52 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[[6-[2-chloro-3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]cyclopentan-1-one is sourced from PubChem (CID 158203956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).