1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C21H24N6O — CID 95814972

About 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 95814972) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 95814972
• Molecular Formula: C21H24N6O
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.20
• IUPAC Name: 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
• SMILES: Cn1cc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)CCc2ccccc2)cn1
• InChI: InChI=1S/C21H24N6O/c1-26-14-16(12-24-26)17-13-23-21(22)25-20(17)18-8-5-11-27(18)19(28)10-9-15-6-3-2-4-7-15/h2-4,6-7,12-14,18H,5,8-11H2,1H3,(H2,22,23,25)/t18-/m0/s1
• InChIKey: CNCXFZRNNINEFB-SFHVURJKSA-N
• XLogP: 2.76
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 95814972) is 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is Cn1cc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)CCc2ccccc2)cn1.

What is the InChIKey of 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

The InChIKey is CNCXFZRNNINEFB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O/c1-26-14-16(12-24-26)17-13-23-21(22)25-20(17)18-8-5-11-27(18)19(28)10-9-15-6-3-2-4-7-15/h2-4,6-7,12-14,18H,5,8-11H2,1H3,(H2,22,23,25)/t18-/m0/s1.

What are the key properties of 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one?

1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 95814972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).