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

C26H17F3N6O — CID 134145349

IUPAC4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
SMILESFc1ccc(Nc2cc(Nc3ccc(Oc4ccncc4-c4cccnc4)c(F)c3)ncn2)cc1F
InChIInChI=1S/C26H17F3N6O/c27-20-5-3-17(10-21(20)28)34-25-12-26(33-15-32-25)35-18-4-6-24(22(29)11-18)36-23-7-9-31-14-19(23)16-2-1-8-30-13-16/h1-15H,(H2,32,33,34,35)
InChIKeyOVOOIGVWCJTUHT-UHFFFAOYSA-N
MW486.46 g/mol
LogP6.63
Rot. Bonds7

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

4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine (PubChem CID 134145349) has the molecular formula C26H17F3N6O and a molecular weight of 486.46 g/mol. Its IUPAC name is 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
PubChem CID134145349
Molecular FormulaC26H17F3N6O
Molecular Weight486.46 g/mol
Exact Mass486.14
IUPAC Name4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
SMILESFc1ccc(Nc2cc(Nc3ccc(Oc4ccncc4-c4cccnc4)c(F)c3)ncn2)cc1F
InChIInChI=1S/C26H17F3N6O/c27-20-5-3-17(10-21(20)28)34-25-12-26(33-15-32-25)35-18-4-6-24(22(29)11-18)36-23-7-9-31-14-19(23)16-2-1-8-30-13-16/h1-15H,(H2,32,33,34,35)
InChIKeyOVOOIGVWCJTUHT-UHFFFAOYSA-N
XLogP6.63
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine (CID 134145349) is 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine is Fc1ccc(Nc2cc(Nc3ccc(Oc4ccncc4-c4cccnc4)c(F)c3)ncn2)cc1F.
What is the InChIKey of 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The InChIKey is OVOOIGVWCJTUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O/c27-20-5-3-17(10-21(20)28)34-25-12-26(33-15-32-25)35-18-4-6-24(22(29)11-18)36-23-7-9-31-14-19(23)16-2-1-8-30-13-16/h1-15H,(H2,32,33,34,35).
What are the key properties of 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine has a molecular weight of 486.46 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-difluorophenyl)-6-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 134145349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).