(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

C23H23N5O2 — CID 158106458

About (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 158106458) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• PubChem CID: 158106458
• Molecular Formula: C23H23N5O2
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.19
• IUPAC Name: (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C4(C)CC4)cc3C2)no1
• InChI: InChI=1S/C23H23N5O2/c1-13(7-20(29)19-11-22(24)26-12-25-19)21-10-18(28-30-21)17-9-14-8-15(23(2)5-6-23)3-4-16(14)27-17/h3-4,8,10-13H,5-7,9H2,1-2H3,(H2,24,25,26)/t13-/m0/s1
• InChIKey: NMODKHLNGWUZGN-ZDUSSCGKSA-N
• XLogP: 4.15
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The IUPAC name of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 158106458) is (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

What is the SMILES notation for (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The canonical SMILES for (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is C[C@@H](CC(=O)c1cc(N)ncn1)c1cc(C2=Nc3ccc(C4(C)CC4)cc3C2)no1.

What is the InChIKey of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The InChIKey is NMODKHLNGWUZGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-13(7-20(29)19-11-22(24)26-12-25-19)21-10-18(28-30-21)17-9-14-8-15(23(2)5-6-23)3-4-16(14)27-17/h3-4,8,10-13H,5-7,9H2,1-2H3,(H2,24,25,26)/t13-/m0/s1.

What are the key properties of (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 401.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 158106458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).