3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

C25H40N6O — CID 95103320

About 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 95103320) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• PubChem CID: 95103320
• Molecular Formula: C25H40N6O
• Molecular Weight: 440.64 g/mol
• Exact Mass: 440.33
• IUPAC Name: 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• SMILES: O=C(CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1)N1CCC[C@H](CN2CCCC2)C1
• InChI: InChI=1S/C25H40N6O/c32-25(31-14-4-6-21(18-31)16-29-11-1-2-12-29)10-7-20-5-3-13-30(17-20)24-15-23(26-19-27-24)28-22-8-9-22/h15,19-22H,1-14,16-18H2,(H,26,27,28)/t20-,21-/m1/s1
• InChIKey: GXJPCBLXRPHJMO-NHCUHLMSSA-N
• XLogP: 3.38
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 95103320) is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is O=C(CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1)N1CCC[C@H](CN2CCCC2)C1.

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

The InChIKey is GXJPCBLXRPHJMO-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H40N6O/c32-25(31-14-4-6-21(18-31)16-29-11-1-2-12-29)10-7-20-5-3-13-30(17-20)24-15-23(26-19-27-24)28-22-8-9-22/h15,19-22H,1-14,16-18H2,(H,26,27,28)/t20-,21-/m1/s1.

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

3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 440.64 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95103320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).