5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one

C30H37ClN6O4 — CID 159031065

About 5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one

5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one (PubChem CID 159031065) has the molecular formula C30H37ClN6O4 and a molecular weight of 581.12 g/mol. Its IUPAC name is 5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one.

Molecular Properties

• Compound Name: 5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one
• PubChem CID: 159031065
• Molecular Formula: C30H37ClN6O4
• Molecular Weight: 581.12 g/mol
• Exact Mass: 580.26
• IUPAC Name: 5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(=O)CC)=C(C)N)c(C)c(N3Cc4cnc(OCC)nc4C3)n2)c1
• InChI: InChI=1S/C30H37ClN6O4/c1-6-9-20(38)16-41-21-10-11-23(31)22(12-21)28-35-27(26(18(5)32)25(39)7-2)17(4)29(36-28)37-14-19-13-33-30(40-8-3)34-24(19)15-37/h10-13,20,38H,6-9,14-16,32H2,1-5H3/t20-/m1/s1
• InChIKey: HFXJENCVLSNUHS-HXUWFJFHSA-N
• XLogP: 5.02
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.12
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one (CID 159031065) is 5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one.

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

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

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

The InChIKey is HFXJENCVLSNUHS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H37ClN6O4/c1-6-9-20(38)16-41-21-10-11-23(31)22(12-21)28-35-27(26(18(5)32)25(39)7-2)17(4)29(36-28)37-14-19-13-33-30(40-8-3)34-24(19)15-37/h10-13,20,38H,6-9,14-16,32H2,1-5H3/t20-/m1/s1.

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

5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one has a molecular weight of 581.12 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(2-ethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one is sourced from PubChem (CID 159031065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).