(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

C16H25FN4O2 — CID 72838588

IUPAC(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESCNc1nc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)ncc1F
InChIInChI=1S/C16H25FN4O2/c1-11-10-21(15-19-9-13(17)14(18-2)20-15)6-5-16(11,22)12-3-7-23-8-4-12/h9,11-12,22H,3-8,10H2,1-2H3,(H,18,19,20)/t11-,16+/m1/s1
InChIKeyHSJMWFAERUERNX-BZNIZROVSA-N
MW324.40 g/mol
LogP1.66
Rot. Bonds3

About (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol (PubChem CID 72838588) has the molecular formula C16H25FN4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
PubChem CID72838588
Molecular FormulaC16H25FN4O2
Molecular Weight324.40 g/mol
Exact Mass324.20
IUPAC Name(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESCNc1nc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)ncc1F
InChIInChI=1S/C16H25FN4O2/c1-11-10-21(15-19-9-13(17)14(18-2)20-15)6-5-16(11,22)12-3-7-23-8-4-12/h9,11-12,22H,3-8,10H2,1-2H3,(H,18,19,20)/t11-,16+/m1/s1
InChIKeyHSJMWFAERUERNX-BZNIZROVSA-N
XLogP1.66
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[[(2-Morpholin-4-ylpyrimidin-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 72024778
(3R*,4R*)-3-methyl-1-[4-(methylamino)-2-pyrimidinyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72853249
(3R*,4R*)-3-methyl-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72904245
2-[1-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-3-yl]propan-2-ol
CID 50957693
(3R*,4R*)-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72840607
(4S)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol
CID 72896274
(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 156872251
4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
CID 156872298
cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 165014022
4-(3-Fluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-(methylamino)pyrimidine-5-carbonitrile
CID 175621214
N-1,9-dioxaspiro[5.5]undec-4-yl-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 70770197
{(3S*,5R*)-5-[(dimethylamino)methyl]-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinyl}methanol
CID 72849221

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The IUPAC name of (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol (CID 72838588) is (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The canonical SMILES for (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol is CNc1nc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)ncc1F.
What is the InChIKey of (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The InChIKey is HSJMWFAERUERNX-BZNIZROVSA-N. The full InChI is InChI=1S/C16H25FN4O2/c1-11-10-21(15-19-9-13(17)14(18-2)20-15)6-5-16(11,22)12-3-7-23-8-4-12/h9,11-12,22H,3-8,10H2,1-2H3,(H,18,19,20)/t11-,16+/m1/s1.
What are the key properties of (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
(3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol has a molecular weight of 324.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol is sourced from PubChem (CID 72838588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).