(3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol

C17H18N4O3 — CID 163305992

IUPAC(3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol
SMILESCc1nc2c(N3CC[C@](O)(c4ccccc4)[C@@H](O)C3)ncnc2o1
InChIInChI=1S/C17H18N4O3/c1-11-20-14-15(18-10-19-16(14)24-11)21-8-7-17(23,13(22)9-21)12-5-3-2-4-6-12/h2-6,10,13,22-23H,7-9H2,1H3/t13-,17-/m0/s1
InChIKeyKTDAQKWCSQBHAT-GUYCJALGSA-N
MW326.36 g/mol
LogP1.39
Rot. Bonds2

About (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol

(3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol (PubChem CID 163305992) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol
PubChem CID163305992
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol
SMILESCc1nc2c(N3CC[C@](O)(c4ccccc4)[C@@H](O)C3)ncnc2o1
InChIInChI=1S/C17H18N4O3/c1-11-20-14-15(18-10-19-16(14)24-11)21-8-7-17(23,13(22)9-21)12-5-3-2-4-6-12/h2-6,10,13,22-23H,7-9H2,1H3/t13-,17-/m0/s1
InChIKeyKTDAQKWCSQBHAT-GUYCJALGSA-N
XLogP1.39
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-4-phenyl-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3,4-diol
CID 163307342
(3S,4S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4-phenylpiperidine-3,4-diol
CID 162630664
N,N-diethyl-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidine-3-carboxamide
CID 46988138
(2R,4R)-9-(2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 155506554
(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid
CID 67332578
(3S,4S)-1-[(4,4-difluorocyclohexyl)methyl]-4-phenylpiperidine-3,4-diol
CID 162632619
(1-methylimidazol-2-yl)-[1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl]methanone
CID 72850551
2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine
CID 46998134
2-ethyl-7-[(4S)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-[1,3]oxazolo[5,4-d]pyrimidine
CID 97454114
(1R,2S,8S,9S)-8-benzyl-11-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688905
N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide
CID 171914481
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidine
CID 72914989

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol (CID 163305992) is (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol is Cc1nc2c(N3CC[C@](O)(c4ccccc4)[C@@H](O)C3)ncnc2o1.
What is the InChIKey of (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol?
The InChIKey is KTDAQKWCSQBHAT-GUYCJALGSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11-20-14-15(18-10-19-16(14)24-11)21-8-7-17(23,13(22)9-21)12-5-3-2-4-6-12/h2-6,10,13,22-23H,7-9H2,1H3/t13-,17-/m0/s1.
What are the key properties of (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol?
(3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol has a molecular weight of 326.36 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-phenylpiperidine-3,4-diol is sourced from PubChem (CID 163305992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).