[(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

C20H32N6O2 — CID 95509656

About [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

[(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 95509656) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 95509656
• Molecular Formula: C20H32N6O2
• Molecular Weight: 388.52 g/mol
• Exact Mass: 388.26
• IUPAC Name: [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
• SMILES: CNc1ccnc(N2CCC(N3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)n1
• InChI: InChI=1S/C20H32N6O2/c1-21-18-4-7-22-20(23-18)25-9-5-17(6-10-25)26-8-2-3-16(15-26)19(27)24-11-13-28-14-12-24/h4,7,16-17H,2-3,5-6,8-15H2,1H3,(H,21,22,23)/t16-/m0/s1
• InChIKey: QBSJWWHLNRZQOQ-INIZCTEOSA-N
• XLogP: 1.06
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.52
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (CID 95509656) is [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is CNc1ccnc(N2CCC(N3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)n1.

What is the InChIKey of [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?

The InChIKey is QBSJWWHLNRZQOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-21-18-4-7-22-20(23-18)25-9-5-17(6-10-25)26-8-2-3-16(15-26)19(27)24-11-13-28-14-12-24/h4,7,16-17H,2-3,5-6,8-15H2,1H3,(H,21,22,23)/t16-/m0/s1.

What are the key properties of [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?

[(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 388.52 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 95509656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).