1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol

C27H29FN8O2 — CID 25222262

IUPAC1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
SMILESOC1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C27H29FN8O2/c28-20-15-19(16-23(17-20)34-11-13-38-14-12-34)25-5-8-29-26(32-25)31-21-1-3-22(4-2-21)36-18-30-27(33-36)35-9-6-24(37)7-10-35/h1-5,8,15-18,24,37H,6-7,9-14H2,(H,29,31,32)
InChIKeyDKJZFNLWUFFIML-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.40
Rot. Bonds6

About 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol

1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol (PubChem CID 25222262) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
PubChem CID25222262
Molecular FormulaC27H29FN8O2
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Name1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
SMILESOC1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C27H29FN8O2/c28-20-15-19(16-23(17-20)34-11-13-38-14-12-34)25-5-8-29-26(32-25)31-21-1-3-22(4-2-21)36-18-30-27(33-36)35-9-6-24(37)7-10-35/h1-5,8,15-18,24,37H,6-7,9-14H2,(H,29,31,32)
InChIKeyDKJZFNLWUFFIML-UHFFFAOYSA-N
XLogP3.40
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol (CID 25222262) is 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol is OC1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1.
What is the InChIKey of 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
The InChIKey is DKJZFNLWUFFIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c28-20-15-19(16-23(17-20)34-11-13-38-14-12-34)25-5-8-29-26(32-25)31-21-1-3-22(4-2-21)36-18-30-27(33-36)35-9-6-24(37)7-10-35/h1-5,8,15-18,24,37H,6-7,9-14H2,(H,29,31,32).
What are the key properties of 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol has a molecular weight of 516.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol is sourced from PubChem (CID 25222262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).