4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one

C32H39ClN6O5 — CID 159714337

About 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one (PubChem CID 159714337) has the molecular formula C32H39ClN6O5 and a molecular weight of 623.15 g/mol. Its IUPAC name is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one
• PubChem CID: 159714337
• Molecular Formula: C32H39ClN6O5
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.27
• IUPAC Name: 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3Cc4cnc(OC5CCOCC5)nc4C3)n2)c1
• InChI: InChI=1S/C32H39ClN6O5/c1-5-6-22(41)17-43-24-7-8-26(33)25(13-24)30-37-29(28(19(3)34)20(4)40)18(2)31(38-30)39-15-21-14-35-32(36-27(21)16-39)44-23-9-11-42-12-10-23/h7-8,13-14,22-23,41H,5-6,9-12,15-17,34H2,1-4H3/t22-/m1/s1
• InChIKey: HWEWFACZFIWCBC-JOCHJYFZSA-N
• XLogP: 4.79
• TPSA: 145.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one?

The IUPAC name of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one (CID 159714337) is 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one.

What is the SMILES notation for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one?

The canonical SMILES for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3Cc4cnc(OC5CCOCC5)nc4C3)n2)c1.

What is the InChIKey of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one?

The InChIKey is HWEWFACZFIWCBC-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H39ClN6O5/c1-5-6-22(41)17-43-24-7-8-26(33)25(13-24)30-37-29(28(19(3)34)20(4)40)18(2)31(38-30)39-15-21-14-35-32(36-27(21)16-39)44-23-9-11-42-12-10-23/h7-8,13-14,22-23,41H,5-6,9-12,15-17,34H2,1-4H3/t22-/m1/s1.

What are the key properties of 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one?

4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one has a molecular weight of 623.15 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methyl-6-[2-(oxan-4-yloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-yl]pent-3-en-2-one is sourced from PubChem (CID 159714337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).