3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol

C28H22FN5O — CID 24863799

IUPAC3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
SMILESCc1cccc(-c2nc(NCc3cccc(O)c3)cc(-c3cncc(-c4ccc(F)cc4)c3)n2)n1
InChIInChI=1S/C28H22FN5O/c1-18-4-2-7-25(32-18)28-33-26(14-27(34-28)31-15-19-5-3-6-24(35)12-19)22-13-21(16-30-17-22)20-8-10-23(29)11-9-20/h2-14,16-17,35H,15H2,1H3,(H,31,33,34)
InChIKeyBPIBRDGWYINELC-UHFFFAOYSA-N
MW463.52 g/mol
LogP6.03
Rot. Bonds6

About 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol

3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol (PubChem CID 24863799) has the molecular formula C28H22FN5O and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
PubChem CID24863799
Molecular FormulaC28H22FN5O
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
SMILESCc1cccc(-c2nc(NCc3cccc(O)c3)cc(-c3cncc(-c4ccc(F)cc4)c3)n2)n1
InChIInChI=1S/C28H22FN5O/c1-18-4-2-7-25(32-18)28-33-26(14-27(34-28)31-15-19-5-3-6-24(35)12-19)22-13-21(16-30-17-22)20-8-10-23(29)11-9-20/h2-14,16-17,35H,15H2,1H3,(H,31,33,34)
InChIKeyBPIBRDGWYINELC-UHFFFAOYSA-N
XLogP6.03
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol (CID 24863799) is 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol is Cc1cccc(-c2nc(NCc3cccc(O)c3)cc(-c3cncc(-c4ccc(F)cc4)c3)n2)n1.
What is the InChIKey of 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol?
The InChIKey is BPIBRDGWYINELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O/c1-18-4-2-7-25(32-18)28-33-26(14-27(34-28)31-15-19-5-3-6-24(35)12-19)22-13-21(16-30-17-22)20-8-10-23(29)11-9-20/h2-14,16-17,35H,15H2,1H3,(H,31,33,34).
What are the key properties of 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol?
3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 463.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 24863799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).