[(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone

C21H26N4O2 — CID 164636743

IUPAC[(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone
SMILESCc1cc(C2CCC2)nc(N[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2O)n1
InChIInChI=1S/C21H26N4O2/c1-14-12-18(15-8-5-9-15)24-21(22-14)23-17-10-11-25(13-19(17)26)20(27)16-6-3-2-4-7-16/h2-4,6-7,12,15,17,19,26H,5,8-11,13H2,1H3,(H,22,23,24)/t17-,19-/m0/s1
InChIKeyBVMFUHQOJYZVJS-HKUYNNGSSA-N
MW366.47 g/mol
LogP2.74
Rot. Bonds4

About [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone

[(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone (PubChem CID 164636743) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone
PubChem CID164636743
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone
SMILESCc1cc(C2CCC2)nc(N[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2O)n1
InChIInChI=1S/C21H26N4O2/c1-14-12-18(15-8-5-9-15)24-21(22-14)23-17-10-11-25(13-19(17)26)20(27)16-6-3-2-4-7-16/h2-4,6-7,12,15,17,19,26H,5,8-11,13H2,1H3,(H,22,23,24)/t17-,19-/m0/s1
InChIKeyBVMFUHQOJYZVJS-HKUYNNGSSA-N
XLogP2.74
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[(3S)-3-[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 95814604
[(3R,4R)-3-hydroxy-4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-phenylmethanone
CID 135100189
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 50946262
[3-(4-benzyl-6-methyl-2-pyridinyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110253819
phenyl-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252097
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
4-[3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]benzenesulfonamide
CID 110091936
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;methane
CID 157311449
[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]morpholin-4-yl]-phenylmethanone
CID 124967445
N-[(3R,4R)-1-benzoyl-3-hydroxypiperidin-4-yl]-2-(triazol-2-yl)acetamide
CID 135105481

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone (CID 164636743) is [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone is Cc1cc(C2CCC2)nc(N[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2O)n1.
What is the InChIKey of [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone?
The InChIKey is BVMFUHQOJYZVJS-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-12-18(15-8-5-9-15)24-21(22-14)23-17-10-11-25(13-19(17)26)20(27)16-6-3-2-4-7-16/h2-4,6-7,12,15,17,19,26H,5,8-11,13H2,1H3,(H,22,23,24)/t17-,19-/m0/s1.
What are the key properties of [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone?
[(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone has a molecular weight of 366.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-hydroxypiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 164636743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).