4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one

C25H23Cl2N5O3 — CID 67333612

About 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one

4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 67333612) has the molecular formula C25H23Cl2N5O3 and a molecular weight of 512.40 g/mol. Its IUPAC name is 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 67333612
• Molecular Formula: C25H23Cl2N5O3
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.12
• IUPAC Name: 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one
• SMILES: COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c(N)nc(-c3cccc(CN4CC[C@H](O)C4)c3)nc21
• InChI: InChI=1S/C25H23Cl2N5O3/c1-35-32-24-18(11-17(25(32)34)21-19(26)6-3-7-20(21)27)22(28)29-23(30-24)15-5-2-4-14(10-15)12-31-9-8-16(33)13-31/h2-7,10-11,16,33H,8-9,12-13H2,1H3,(H2,28,29,30)/t16-/m0/s1
• InChIKey: QRFVDWHTDAXQPT-INIZCTEOSA-N
• XLogP: 3.64
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 67333612) is 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c(N)nc(-c3cccc(CN4CC[C@H](O)C4)c3)nc21.

What is the InChIKey of 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QRFVDWHTDAXQPT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3/c1-35-32-24-18(11-17(25(32)34)21-19(26)6-3-7-20(21)27)22(28)29-23(30-24)15-5-2-4-14(10-15)12-31-9-8-16(33)13-31/h2-7,10-11,16,33H,8-9,12-13H2,1H3,(H2,28,29,30)/t16-/m0/s1.

What are the key properties of 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one?

4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 512.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(2,6-dichlorophenyl)-2-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 67333612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).