(3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol

C10H15F2N5O — CID 122456449

IUPAC(3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol
SMILESCNc1cc(N2C[C@@H](O)CC(F)(F)C2)nc(N)n1
InChIInChI=1S/C10H15F2N5O/c1-14-7-2-8(16-9(13)15-7)17-4-6(18)3-10(11,12)5-17/h2,6,18H,3-5H2,1H3,(H3,13,14,15,16)/t6-/m0/s1
InChIKeyPGZGXFOQZYEODG-LURJTMIESA-N
MW259.26 g/mol
LogP0.31
Rot. Bonds2

About (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol

(3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol (PubChem CID 122456449) has the molecular formula C10H15F2N5O and a molecular weight of 259.26 g/mol. Its IUPAC name is (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol
PubChem CID122456449
Molecular FormulaC10H15F2N5O
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name(3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol
SMILESCNc1cc(N2C[C@@H](O)CC(F)(F)C2)nc(N)n1
InChIInChI=1S/C10H15F2N5O/c1-14-7-2-8(16-9(13)15-7)17-4-6(18)3-10(11,12)5-17/h2,6,18H,3-5H2,1H3,(H3,13,14,15,16)/t6-/m0/s1
InChIKeyPGZGXFOQZYEODG-LURJTMIESA-N
XLogP0.31
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-ylamino)ethanol
CID 54587789
2-(4-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylamino)ethanol
CID 54585778
1-(2-Aminopyrimidin-4-yl)piperidin-3-ol
CID 66520509
4-(4-Methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
CID 76434787
1-[Methyl-(6-piperidin-1-ylpyrimidin-4-yl)amino]propan-2-ol
CID 86818325
(3S)-1-[3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl]piperidin-3-ol
CID 95122946
3-[(6-Aminopyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103646052
3-[(6-Aminopyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol
CID 105649498
(Rac)-6-fluoro-2-((1-methylpiperidin-3-yl)oxy)pyrimidin-4-amine
CID 118936849
(3R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol
CID 122456427
1-[2-Amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol
CID 122456428
6-(3,3-difluoropiperidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
CID 122456434

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol?
The IUPAC name of (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol (CID 122456449) is (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol?
The canonical SMILES for (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol is CNc1cc(N2C[C@@H](O)CC(F)(F)C2)nc(N)n1.
What is the InChIKey of (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol?
The InChIKey is PGZGXFOQZYEODG-LURJTMIESA-N. The full InChI is InChI=1S/C10H15F2N5O/c1-14-7-2-8(16-9(13)15-7)17-4-6(18)3-10(11,12)5-17/h2,6,18H,3-5H2,1H3,(H3,13,14,15,16)/t6-/m0/s1.
What are the key properties of (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol?
(3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol has a molecular weight of 259.26 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-5,5-difluoropiperidin-3-ol is sourced from PubChem (CID 122456449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).