(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol

C11H16F2N4O — CID 156792494

IUPAC(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol
SMILESCN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C11H16F2N4O/c1-17-3-2-7(8(18)5-17)4-14-11-9(12)10(13)15-6-16-11/h6-8,18H,2-5H2,1H3,(H,14,15,16)/t7-,8+/m0/s1
InChIKeyPHMSZGVHYFMEIO-JGVFFNPUSA-N
MW258.27 g/mol
LogP0.48
Rot. Bonds3

About (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol

(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol (PubChem CID 156792494) has the molecular formula C11H16F2N4O and a molecular weight of 258.27 g/mol. Its IUPAC name is (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol
PubChem CID156792494
Molecular FormulaC11H16F2N4O
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC Name(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol
SMILESCN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C11H16F2N4O/c1-17-3-2-7(8(18)5-17)4-14-11-9(12)10(13)15-6-16-11/h6-8,18H,2-5H2,1H3,(H,14,15,16)/t7-,8+/m0/s1
InChIKeyPHMSZGVHYFMEIO-JGVFFNPUSA-N
XLogP0.48
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol with MolForge

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Related Compounds

US11613532, Example A6-7-1
CID 164713037
US11613532, Example A6-2-1
CID 164713039
US11613532, Example A6-3-1
CID 164713053
[1-(2-Amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]methanol
CID 70980397
1-(5,6-Difluoropyrimidin-4-yl)piperidin-4-ol
CID 71091873
(3S,4S)-3-amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol
CID 118046972
(3S,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 118055393
1-(6-Amino-5-fluoropyrimidin-4-yl)-3-(chloroamino)piperidin-4-ol
CID 123218553
3-Amino-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-4-ol
CID 123328215
(4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 138511172
1-(6-Amino-5-fluoropyrimidin-4-yl)piperidin-4-ol
CID 140718719
2-[4-[[[5-Fluoro-6-(methylamino)pyrimidin-4-yl]amino]methyl]piperidin-4-yl]ethanol
CID 145011932

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol (CID 156792494) is (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol is CN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol?
The InChIKey is PHMSZGVHYFMEIO-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H16F2N4O/c1-17-3-2-7(8(18)5-17)4-14-11-9(12)10(13)15-6-16-11/h6-8,18H,2-5H2,1H3,(H,14,15,16)/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol?
(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol has a molecular weight of 258.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol is sourced from PubChem (CID 156792494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).