1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one

C20H28N6O2 — CID 95844604

IUPAC1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC[C@H]1c1cc(Nc2nc(C)cc(C)n2)nc(C)n1
InChIInChI=1S/C20H28N6O2/c1-13-11-14(2)22-20(21-13)25-18-12-16(23-15(3)24-18)17-7-5-6-9-26(17)19(27)8-10-28-4/h11-12,17H,5-10H2,1-4H3,(H,21,22,23,24,25)/t17-/m0/s1
InChIKeyOEWFFYIMNMHTAF-KRWDZBQOSA-N
MW384.48 g/mol
LogP3.03
Rot. Bonds6

About 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one

1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 95844604) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID95844604
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC[C@H]1c1cc(Nc2nc(C)cc(C)n2)nc(C)n1
InChIInChI=1S/C20H28N6O2/c1-13-11-14(2)22-20(21-13)25-18-12-16(23-15(3)24-18)17-7-5-6-9-26(17)19(27)8-10-28-4/h11-12,17H,5-10H2,1-4H3,(H,21,22,23,24,25)/t17-/m0/s1
InChIKeyOEWFFYIMNMHTAF-KRWDZBQOSA-N
XLogP3.03
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one (CID 95844604) is 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCC[C@H]1c1cc(Nc2nc(C)cc(C)n2)nc(C)n1.
What is the InChIKey of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is OEWFFYIMNMHTAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13-11-14(2)22-20(21-13)25-18-12-16(23-15(3)24-18)17-7-5-6-9-26(17)19(27)8-10-28-4/h11-12,17H,5-10H2,1-4H3,(H,21,22,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one?
1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 384.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 95844604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).