6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one

C37H36Cl2N8O4 — CID 166516571

About 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 166516571) has the molecular formula C37H36Cl2N8O4 and a molecular weight of 727.65 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 166516571
• Molecular Formula: C37H36Cl2N8O4
• Molecular Weight: 727.65 g/mol
• Exact Mass: 726.22
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc5nc(CNC[C@@H]6CCC(=O)N6)[nH]c(=O)c5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H36Cl2N8O4/c1-51-37-20(15-40-17-22-9-12-31(48)43-22)8-11-29(45-37)27-7-3-6-26(34(27)39)25-5-2-4-24(33(25)38)21-14-28-35(42-16-21)46-30(47-36(28)50)19-41-18-23-10-13-32(49)44-23/h2-8,11,14,16,22-23,40-41H,9-10,12-13,15,17-19H2,1H3,(H,43,48)(H,44,49)(H,42,46,47,50)/t22-,23-/m0/s1
• InChIKey: DKCAEPYJFJHCKJ-GOTSBHOMSA-N
• XLogP: 4.77
• TPSA: 163.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one (CID 166516571) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5nc(CNC[C@@H]6CCC(=O)N6)[nH]c(=O)c5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is DKCAEPYJFJHCKJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C37H36Cl2N8O4/c1-51-37-20(15-40-17-22-9-12-31(48)43-22)8-11-29(45-37)27-7-3-6-26(34(27)39)25-5-2-4-24(33(25)38)21-14-28-35(42-16-21)46-30(47-36(28)50)19-41-18-23-10-13-32(49)44-23/h2-8,11,14,16,22-23,40-41H,9-10,12-13,15,17-19H2,1H3,(H,43,48)(H,44,49)(H,42,46,47,50)/t22-,23-/m0/s1.

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one?

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 727.65 g/mol, XLogP of 4.77, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166516571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).