2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one

C24H32ClN7O2 — CID 159131853

About 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 159131853) has the molecular formula C24H32ClN7O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 159131853
• Molecular Formula: C24H32ClN7O2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nccc(C2=NCc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c32)c1Cl
• InChI: InChI=1S/C24H32ClN7O2/c1-13(2)29-21-18(25)15(5-8-27-21)19-17-16(11-28-19)30-23(31(4)22(17)33)32-9-6-24(7-10-32)12-34-14(3)20(24)26/h5,8,13-14,20H,6-7,9-12,26H2,1-4H3,(H,27,29)/t14-,20+/m0/s1
• InChIKey: MVQRYNUJTYUUFH-VBKZILBWSA-N
• XLogP: 2.33
• TPSA: 110.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one (CID 159131853) is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one is CC(C)Nc1nccc(C2=NCc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c32)c1Cl.

What is the InChIKey of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

The InChIKey is MVQRYNUJTYUUFH-VBKZILBWSA-N. The full InChI is InChI=1S/C24H32ClN7O2/c1-13(2)29-21-18(25)15(5-8-27-21)19-17-16(11-28-19)30-23(31(4)22(17)33)32-9-6-24(7-10-32)12-34-14(3)20(24)26/h5,8,13-14,20H,6-7,9-12,26H2,1-4H3,(H,27,29)/t14-,20+/m0/s1.

What are the key properties of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one?

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 486.02 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[3-chloro-2-(propan-2-ylamino)-4-pyridinyl]-3-methyl-7H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 159131853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).