(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one

C31H37FN6O2 — CID 46932254

About (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one

(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 46932254) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 46932254
• Molecular Formula: C31H37FN6O2
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.30
• IUPAC Name: (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)cc2ccc(F)cc21
• InChI: InChI=1S/C31H37FN6O2/c1-40-13-3-12-38-28(15-23-9-10-26(32)16-29(23)38)24-4-2-11-37(20-24)30(39)17-27(33)14-21-5-7-22(8-6-21)25-18-35-31(34)36-19-25/h5-10,15-16,18-19,24,27H,2-4,11-14,17,20,33H2,1H3,(H2,34,35,36)/t24?,27-/m1/s1
• InChIKey: CUUYWGYKGKZAQH-LFHRXCRSSA-N
• XLogP: 4.52
• TPSA: 112.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one (CID 46932254) is (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)cc2ccc(F)cc21.

What is the InChIKey of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one?

The InChIKey is CUUYWGYKGKZAQH-LFHRXCRSSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-40-13-3-12-38-28(15-23-9-10-26(32)16-29(23)38)24-4-2-11-37(20-24)30(39)17-27(33)14-21-5-7-22(8-6-21)25-18-35-31(34)36-19-25/h5-10,15-16,18-19,24,27H,2-4,11-14,17,20,33H2,1H3,(H2,34,35,36)/t24?,27-/m1/s1.

What are the key properties of (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one?

(3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 544.68 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[6-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 46932254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).