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

C26H18F2N6O — CID 134138984

IUPAC6-N-(4-fluorophenyl)-4-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)cc1
InChIInChI=1S/C26H18F2N6O/c27-18-3-5-19(6-4-18)33-25-13-26(32-16-31-25)34-20-7-8-24(22(28)12-20)35-23-9-11-30-15-21(23)17-2-1-10-29-14-17/h1-16H,(H2,31,32,33,34)
InChIKeyAEKJSQPASXXSME-UHFFFAOYSA-N
MW468.47 g/mol
LogP6.49
Rot. Bonds7

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

6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine (PubChem CID 134138984) has the molecular formula C26H18F2N6O and a molecular weight of 468.47 g/mol. Its IUPAC name is 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
PubChem CID134138984
Molecular FormulaC26H18F2N6O
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Name6-N-(4-fluorophenyl)-4-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)cc1
InChIInChI=1S/C26H18F2N6O/c27-18-3-5-19(6-4-18)33-25-13-26(32-16-31-25)34-20-7-8-24(22(28)12-20)35-23-9-11-30-15-21(23)17-2-1-10-29-14-17/h1-16H,(H2,31,32,33,34)
InChIKeyAEKJSQPASXXSME-UHFFFAOYSA-N
XLogP6.49
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine (CID 134138984) is 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-fluorophenyl)-4-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)cc1.
What is the InChIKey of 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The InChIKey is AEKJSQPASXXSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N6O/c27-18-3-5-19(6-4-18)33-25-13-26(32-16-31-25)34-20-7-8-24(22(28)12-20)35-23-9-11-30-15-21(23)17-2-1-10-29-14-17/h1-16H,(H2,31,32,33,34).
What are the key properties of 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine has a molecular weight of 468.47 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-fluorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 134138984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).