7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one

C22H25N5O3 — CID 66959684

About 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one

7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959684) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66959684
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
• SMILES: Cn1cnc2cc(-c3ccc(N4CC[C@H](O)C4)cc3)nc(N[C@@H]3CCOC3)c2c1=O
• InChI: InChI=1S/C22H25N5O3/c1-26-13-23-19-10-18(14-2-4-16(5-3-14)27-8-6-17(28)11-27)25-21(20(19)22(26)29)24-15-7-9-30-12-15/h2-5,10,13,15,17,28H,6-9,11-12H2,1H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: FCYKKALVWHFARC-WBVHZDCISA-N
• XLogP: 1.77
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one (CID 66959684) is 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CC[C@H](O)C4)cc3)nc(N[C@@H]3CCOC3)c2c1=O.

What is the InChIKey of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is FCYKKALVWHFARC-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25N5O3/c1-26-13-23-19-10-18(14-2-4-16(5-3-14)27-8-6-17(28)11-27)25-21(20(19)22(26)29)24-15-7-9-30-12-15/h2-5,10,13,15,17,28H,6-9,11-12H2,1H3,(H,24,25)/t15-,17+/m1/s1.

What are the key properties of 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one?

7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).