3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid

C20H34N6O2 — CID 133127727

About 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid (PubChem CID 133127727) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
• PubChem CID: 133127727
• Molecular Formula: C20H34N6O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.27
• IUPAC Name: 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
• SMILES: CC(C)Nc1cc(N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)ncn1
• InChI: InChI=1S/C20H34N6O2/c1-15(2)23-18-12-19(22-14-21-18)26-7-6-17(16(13-26)4-5-20(27)28)25-10-8-24(3)9-11-25/h12,14-17H,4-11,13H2,1-3H3,(H,27,28)(H,21,22,23)/t16-,17+/m0/s1
• InChIKey: JOQWOIPHHJCLIK-DLBZAZTESA-N
• XLogP: 1.60
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid (CID 133127727) is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid is CC(C)Nc1cc(N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)ncn1.

What is the InChIKey of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?

The InChIKey is JOQWOIPHHJCLIK-DLBZAZTESA-N. The full InChI is InChI=1S/C20H34N6O2/c1-15(2)23-18-12-19(22-14-21-18)26-7-6-17(16(13-26)4-5-20(27)28)25-10-8-24(3)9-11-25/h12,14-17H,4-11,13H2,1-3H3,(H,27,28)(H,21,22,23)/t16-,17+/m0/s1.

What are the key properties of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid has a molecular weight of 390.53 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133127727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).