3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C20H32N6O — CID 95103142

About 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 95103142) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• PubChem CID: 95103142
• Molecular Formula: C20H32N6O
• Molecular Weight: 372.52 g/mol
• Exact Mass: 372.26
• IUPAC Name: 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• SMILES: CN1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1
• InChI: InChI=1S/C20H32N6O/c1-24-9-11-25(12-10-24)20(27)7-4-16-3-2-8-26(14-16)19-13-18(21-15-22-19)23-17-5-6-17/h13,15-17H,2-12,14H2,1H3,(H,21,22,23)/t16-/m0/s1
• InChIKey: GGCTUHFDOZVWBH-INIZCTEOSA-N
• XLogP: 1.82
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.52
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?

The IUPAC name of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 95103142) is 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1.

What is the InChIKey of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?

The InChIKey is GGCTUHFDOZVWBH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N6O/c1-24-9-11-25(12-10-24)20(27)7-4-16-3-2-8-26(14-16)19-13-18(21-15-22-19)23-17-5-6-17/h13,15-17H,2-12,14H2,1H3,(H,21,22,23)/t16-/m0/s1.

What are the key properties of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?

3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 372.52 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 95103142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).