1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one

C17H22N6O — CID 95822385

IUPAC1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2cc(Nc3ncccn3)ncn2)CC1
InChIInChI=1S/C17H22N6O/c1-2-16(24)23-8-4-13(5-9-23)10-14-11-15(21-12-20-14)22-17-18-6-3-7-19-17/h3,6-7,11-13H,2,4-5,8-10H2,1H3,(H,18,19,20,21,22)
InChIKeyRIYQRDMNFHKGSG-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.20
Rot. Bonds5

About 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one

1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 95822385) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID95822385
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cc2cc(Nc3ncccn3)ncn2)CC1
InChIInChI=1S/C17H22N6O/c1-2-16(24)23-8-4-13(5-9-23)10-14-11-15(21-12-20-14)22-17-18-6-3-7-19-17/h3,6-7,11-13H,2,4-5,8-10H2,1H3,(H,18,19,20,21,22)
InChIKeyRIYQRDMNFHKGSG-UHFFFAOYSA-N
XLogP2.20
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one (CID 95822385) is 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(Cc2cc(Nc3ncccn3)ncn2)CC1.
What is the InChIKey of 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is RIYQRDMNFHKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-2-16(24)23-8-4-13(5-9-23)10-14-11-15(21-12-20-14)22-17-18-6-3-7-19-17/h3,6-7,11-13H,2,4-5,8-10H2,1H3,(H,18,19,20,21,22).
What are the key properties of 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one?
1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 326.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95822385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).