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

C26H18ClFN6O — CID 134155152

IUPAC6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
SMILESFc1cc(Nc2cc(Nc3cccc(Cl)c3)ncn2)ccc1Oc1ccncc1-c1cccnc1
InChIInChI=1S/C26H18ClFN6O/c27-18-4-1-5-19(11-18)33-25-13-26(32-16-31-25)34-20-6-7-24(22(28)12-20)35-23-8-10-30-15-21(23)17-3-2-9-29-14-17/h1-16H,(H2,31,32,33,34)
InChIKeyMPLQQERRCAMFOP-UHFFFAOYSA-N
MW484.92 g/mol
LogP7.01
Rot. Bonds7

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

6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine (PubChem CID 134155152) has the molecular formula C26H18ClFN6O and a molecular weight of 484.92 g/mol. Its IUPAC name is 6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
PubChem CID134155152
Molecular FormulaC26H18ClFN6O
Molecular Weight484.92 g/mol
Exact Mass484.12
IUPAC Name6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
SMILESFc1cc(Nc2cc(Nc3cccc(Cl)c3)ncn2)ccc1Oc1ccncc1-c1cccnc1
InChIInChI=1S/C26H18ClFN6O/c27-18-4-1-5-19(11-18)33-25-13-26(32-16-31-25)34-20-6-7-24(22(28)12-20)35-23-8-10-30-15-21(23)17-3-2-9-29-14-17/h1-16H,(H2,31,32,33,34)
InChIKeyMPLQQERRCAMFOP-UHFFFAOYSA-N
XLogP7.01
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine (CID 134155152) is 6-N-(3-chlorophenyl)-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-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine is Fc1cc(Nc2cc(Nc3cccc(Cl)c3)ncn2)ccc1Oc1ccncc1-c1cccnc1.
What is the InChIKey of 6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
The InChIKey is MPLQQERRCAMFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O/c27-18-4-1-5-19(11-18)33-25-13-26(32-16-31-25)34-20-6-7-24(22(28)12-20)35-23-8-10-30-15-21(23)17-3-2-9-29-14-17/h1-16H,(H2,31,32,33,34).
What are the key properties of 6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine?
6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine has a molecular weight of 484.92 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 134155152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).