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

C22H35N5O2 — CID 95103177

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

3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 95103177) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
• PubChem CID: 95103177
• Molecular Formula: C22H35N5O2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.28
• IUPAC Name: 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
• SMILES: COCC1CCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1
• InChI: InChI=1S/C22H35N5O2/c1-29-15-18-8-11-26(12-9-18)22(28)7-4-17-3-2-10-27(14-17)21-13-20(23-16-24-21)25-19-5-6-19/h13,16-19H,2-12,14-15H2,1H3,(H,23,24,25)/t17-/m1/s1
• InChIKey: CKMOSQUZTYLGPD-QGZVFWFLSA-N
• XLogP: 2.93
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	2.93
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-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one (CID 95103177) is 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one is COCC1CCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)CC1.

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

The InChIKey is CKMOSQUZTYLGPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-29-15-18-8-11-26(12-9-18)22(28)7-4-17-3-2-10-27(14-17)21-13-20(23-16-24-21)25-19-5-6-19/h13,16-19H,2-12,14-15H2,1H3,(H,23,24,25)/t17-/m1/s1.

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

3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 401.56 g/mol, XLogP of 2.93, 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-[4-(methoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95103177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).