4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

C17H26FN5O3 — CID 121253315

IUPAC4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(Nc2nc(N[C@H]3CCOC[C@H]3F)ncc2N)CC1
InChIInChI=1S/C17H26FN5O3/c1-17(15(24)25)5-2-10(3-6-17)21-14-12(19)8-20-16(23-14)22-13-4-7-26-9-11(13)18/h8,10-11,13H,2-7,9,19H2,1H3,(H,24,25)(H2,20,21,22,23)/t10?,11-,13+,17?/m1/s1
InChIKeyKVTGDCDGYMZEEK-RAPWUDPVSA-N
MW367.43 g/mol
LogP2.04
Rot. Bonds5

About 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121253315) has the molecular formula C17H26FN5O3 and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121253315
Molecular FormulaC17H26FN5O3
Molecular Weight367.43 g/mol
Exact Mass367.20
IUPAC Name4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(Nc2nc(N[C@H]3CCOC[C@H]3F)ncc2N)CC1
InChIInChI=1S/C17H26FN5O3/c1-17(15(24)25)5-2-10(3-6-17)21-14-12(19)8-20-16(23-14)22-13-4-7-26-9-11(13)18/h8,10-11,13H,2-7,9,19H2,1H3,(H,24,25)(H2,20,21,22,23)/t10?,11-,13+,17?/m1/s1
InChIKeyKVTGDCDGYMZEEK-RAPWUDPVSA-N
XLogP2.04
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 121253315) is 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(Nc2nc(N[C@H]3CCOC[C@H]3F)ncc2N)CC1.
What is the InChIKey of 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is KVTGDCDGYMZEEK-RAPWUDPVSA-N. The full InChI is InChI=1S/C17H26FN5O3/c1-17(15(24)25)5-2-10(3-6-17)21-14-12(19)8-20-16(23-14)22-13-4-7-26-9-11(13)18/h8,10-11,13H,2-7,9,19H2,1H3,(H,24,25)(H2,20,21,22,23)/t10?,11-,13+,17?/m1/s1.
What are the key properties of 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121253315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).