4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

C27H21FN6O2 — CID 134132269

IUPAC4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(Oc4ccncc4-c4cccnc4)c(F)c3)ncn2)cc1
InChIInChI=1S/C27H21FN6O2/c1-35-21-7-4-19(5-8-21)33-26-14-27(32-17-31-26)34-20-6-9-25(23(28)13-20)36-24-10-12-30-16-22(24)18-3-2-11-29-15-18/h2-17H,1H3,(H2,31,32,33,34)
InChIKeyFGPBYLCNPUUADE-UHFFFAOYSA-N
MW480.50 g/mol
LogP6.36
Rot. Bonds8

About 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 134132269) has the molecular formula C27H21FN6O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
PubChem CID134132269
Molecular FormulaC27H21FN6O2
Molecular Weight480.50 g/mol
Exact Mass480.17
IUPAC Name4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(Oc4ccncc4-c4cccnc4)c(F)c3)ncn2)cc1
InChIInChI=1S/C27H21FN6O2/c1-35-21-7-4-19(5-8-21)33-26-14-27(32-17-31-26)34-20-6-9-25(23(28)13-20)36-24-10-12-30-16-22(24)18-3-2-11-29-15-18/h2-17H,1H3,(H2,31,32,33,34)
InChIKeyFGPBYLCNPUUADE-UHFFFAOYSA-N
XLogP6.36
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (CID 134132269) is 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2cc(Nc3ccc(Oc4ccncc4-c4cccnc4)c(F)c3)ncn2)cc1.
What is the InChIKey of 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is FGPBYLCNPUUADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2/c1-35-21-7-4-19(5-8-21)33-26-14-27(32-17-31-26)34-20-6-9-25(23(28)13-20)36-24-10-12-30-16-22(24)18-3-2-11-29-15-18/h2-17H,1H3,(H2,31,32,33,34).
What are the key properties of 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 480.50 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]-6-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 134132269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).