[(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C21H34N6O — CID 95552563

About [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95552563) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 95552563
• Molecular Formula: C21H34N6O
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.28
• IUPAC Name: [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
• SMILES: CNc1cc(C)nc(N2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)n1
• InChI: InChI=1S/C21H34N6O/c1-16-14-19(22-2)24-21(23-16)26-12-7-18(8-13-26)27-11-5-6-17(15-27)20(28)25-9-3-4-10-25/h14,17-18H,3-13,15H2,1-2H3,(H,22,23,24)/t17-/m1/s1
• InChIKey: XUDUKFIBENETRH-QGZVFWFLSA-N
• XLogP: 2.13
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 95552563) is [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is CNc1cc(C)nc(N2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)n1.

What is the InChIKey of [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is XUDUKFIBENETRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H34N6O/c1-16-14-19(22-2)24-21(23-16)26-12-7-18(8-13-26)27-11-5-6-17(15-27)20(28)25-9-3-4-10-25/h14,17-18H,3-13,15H2,1-2H3,(H,22,23,24)/t17-/m1/s1.

What are the key properties of [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

[(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 386.54 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95552563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).