4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C14H22BrFN4O — CID 170437862

IUPAC4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(Br)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C14H22BrFN4O/c1-2-9(16)7-17-14-18-8-12(15)13(20-14)19-10-3-5-11(21)6-4-10/h8-11,21H,2-7H2,1H3,(H2,17,18,19,20)/t9-,10?,11?/m0/s1
InChIKeyCXKJGUCEZCRHAD-WHXUTIOJSA-N
MW361.26 g/mol
LogP3.11
Rot. Bonds6

About 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 170437862) has the molecular formula C14H22BrFN4O and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID170437862
Molecular FormulaC14H22BrFN4O
Molecular Weight361.26 g/mol
Exact Mass360.10
IUPAC Name4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCC[C@H](F)CNc1ncc(Br)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C14H22BrFN4O/c1-2-9(16)7-17-14-18-8-12(15)13(20-14)19-10-3-5-11(21)6-4-10/h8-11,21H,2-7H2,1H3,(H2,17,18,19,20)/t9-,10?,11?/m0/s1
InChIKeyCXKJGUCEZCRHAD-WHXUTIOJSA-N
XLogP3.11
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 170437862) is 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is CC[C@H](F)CNc1ncc(Br)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is CXKJGUCEZCRHAD-WHXUTIOJSA-N. The full InChI is InChI=1S/C14H22BrFN4O/c1-2-9(16)7-17-14-18-8-12(15)13(20-14)19-10-3-5-11(21)6-4-10/h8-11,21H,2-7H2,1H3,(H2,17,18,19,20)/t9-,10?,11?/m0/s1.
What are the key properties of 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 361.26 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 170437862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).