(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol

C15H19FN4O — CID 59833625

IUPAC(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol
SMILESC[C@H](Nc1nccc(Nc2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C15H19FN4O/c1-10(15(2,3)21)18-14-17-9-8-13(20-14)19-12-6-4-11(16)5-7-12/h4-10,21H,1-3H3,(H2,17,18,19,20)/t10-/m0/s1
InChIKeyJICPIIWBQLVZOF-JTQLQIEISA-N
MW290.34 g/mol
LogP2.93
Rot. Bonds5

About (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol

(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 59833625) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID59833625
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol
SMILESC[C@H](Nc1nccc(Nc2ccc(F)cc2)n1)C(C)(C)O
InChIInChI=1S/C15H19FN4O/c1-10(15(2,3)21)18-14-17-9-8-13(20-14)19-12-6-4-11(16)5-7-12/h4-10,21H,1-3H3,(H2,17,18,19,20)/t10-/m0/s1
InChIKeyJICPIIWBQLVZOF-JTQLQIEISA-N
XLogP2.93
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol (CID 59833625) is (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol is C[C@H](Nc1nccc(Nc2ccc(F)cc2)n1)C(C)(C)O.
What is the InChIKey of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is JICPIIWBQLVZOF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FN4O/c1-10(15(2,3)21)18-14-17-9-8-13(20-14)19-12-6-4-11(16)5-7-12/h4-10,21H,1-3H3,(H2,17,18,19,20)/t10-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol?
(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 290.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 59833625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).