1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol

C15H25FN4O — CID 80827812

IUPAC1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCCCNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C15H25FN4O/c1-2-9-17-14-18-10-12(16)13(20-14)19-11-15(21)7-5-3-4-6-8-15/h10,21H,2-9,11H2,1H3,(H2,17,18,19,20)
InChIKeyOUBGAQCVHFVWAO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.93
Rot. Bonds6

About 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol

1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (PubChem CID 80827812) has the molecular formula C15H25FN4O and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
PubChem CID80827812
Molecular FormulaC15H25FN4O
Molecular Weight296.39 g/mol
Exact Mass296.20
IUPAC Name1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCCCNc1ncc(F)c(NCC2(O)CCCCCC2)n1
InChIInChI=1S/C15H25FN4O/c1-2-9-17-14-18-10-12(16)13(20-14)19-11-15(21)7-5-3-4-6-8-15/h10,21H,2-9,11H2,1H3,(H2,17,18,19,20)
InChIKeyOUBGAQCVHFVWAO-UHFFFAOYSA-N
XLogP2.93
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (CID 80827812) is 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is CCCNc1ncc(F)c(NCC2(O)CCCCCC2)n1.
What is the InChIKey of 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The InChIKey is OUBGAQCVHFVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O/c1-2-9-17-14-18-10-12(16)13(20-14)19-11-15(21)7-5-3-4-6-8-15/h10,21H,2-9,11H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol has a molecular weight of 296.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 80827812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).