2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine

C12H18FN7O — CID 156538324

IUPAC2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine
SMILESC[C@]1(F)CN(c2nccc(N)n2)CC[C@H]1OCCN=[N+]=[N-]
InChIInChI=1S/C12H18FN7O/c1-12(13)8-20(11-16-4-2-10(14)18-11)6-3-9(12)21-7-5-17-19-15/h2,4,9H,3,5-8H2,1H3,(H2,14,16,18)/t9-,12+/m1/s1
InChIKeyROVGXNBKMGJBBF-SKDRFNHKSA-N
MW295.32 g/mol
LogP1.69
Rot. Bonds5

About 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine

2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine (PubChem CID 156538324) has the molecular formula C12H18FN7O and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine
PubChem CID156538324
Molecular FormulaC12H18FN7O
Molecular Weight295.32 g/mol
Exact Mass295.16
IUPAC Name2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine
SMILESC[C@]1(F)CN(c2nccc(N)n2)CC[C@H]1OCCN=[N+]=[N-]
InChIInChI=1S/C12H18FN7O/c1-12(13)8-20(11-16-4-2-10(14)18-11)6-3-9(12)21-7-5-17-19-15/h2,4,9H,3,5-8H2,1H3,(H2,14,16,18)/t9-,12+/m1/s1
InChIKeyROVGXNBKMGJBBF-SKDRFNHKSA-N
XLogP1.69
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine
CID 156550418
(4R)-1-(4-aminopyrimidin-2-yl)-3,3-difluoro-4-methylpiperidin-4-ol
CID 156538363
1-(4-aminopyrimidin-2-yl)-4-(2-methoxyethoxy)piperidin-3-ol
CID 156538204
2-[1-(4-aminopyrimidin-2-yl)-4-methoxypiperidin-3-yl]oxyethanol
CID 175554485
2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-amine
CID 90103653
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 156550348
(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 165390561
1-(4-aminopyrimidin-2-yl)-4-methylazepan-4-ol
CID 107409005
(4R)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 129271149
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-methoxypiperidin-3-ol
CID 156538124
(3R,4S)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 90176650
1-(4-aminopyrimidin-2-yl)-4-methoxypiperidine-3-carbonitrile
CID 156538123

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine (CID 156538324) is 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine is C[C@]1(F)CN(c2nccc(N)n2)CC[C@H]1OCCN=[N+]=[N-].
What is the InChIKey of 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine?
The InChIKey is ROVGXNBKMGJBBF-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H18FN7O/c1-12(13)8-20(11-16-4-2-10(14)18-11)6-3-9(12)21-7-5-17-19-15/h2,4,9H,3,5-8H2,1H3,(H2,14,16,18)/t9-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine?
2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine has a molecular weight of 295.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(2-azidoethoxy)-3-fluoro-3-methylpiperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 156538324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).