7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

C23H29N5O5S — CID 66959422

About 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959422) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66959422
• Molecular Formula: C23H29N5O5S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.19
• IUPAC Name: 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
• SMILES: COCCNc1nc(-c2ccc(N3CC[C@H](CO)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
• InChI: InChI=1S/C23H29N5O5S/c1-27-14-25-18-11-17(26-22(21(18)23(27)30)24-7-9-33-2)16-4-5-19(20(10-16)34(3,31)32)28-8-6-15(12-28)13-29/h4-5,10-11,14-15,29H,6-9,12-13H2,1-3H3,(H,24,26)/t15-/m0/s1
• InChIKey: MGXSAMZSQWFZND-HNNXBMFYSA-N
• XLogP: 1.28
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959422) is 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is COCCNc1nc(-c2ccc(N3CC[C@H](CO)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.

What is the InChIKey of 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?

The InChIKey is MGXSAMZSQWFZND-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-27-14-25-18-11-17(26-22(21(18)23(27)30)24-7-9-33-2)16-4-5-19(20(10-16)34(3,31)32)28-8-6-15(12-28)13-29/h4-5,10-11,14-15,29H,6-9,12-13H2,1-3H3,(H,24,26)/t15-/m0/s1.

What are the key properties of 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?

7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 487.58 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).