5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine

C23H18FN5O — CID 90314378

IUPAC5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3Oc3cc(C4CC4)ncn3)cc2F)cn1
InChIInChI=1S/C23H18FN5O/c24-19-9-15(7-8-17(19)16-11-26-23(25)27-12-16)18-3-1-2-4-21(18)30-22-10-20(14-5-6-14)28-13-29-22/h1-4,7-14H,5-6H2,(H2,25,26,27)
InChIKeyMJNGBUFVTQSKNK-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.99
Rot. Bonds5

About 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine

5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine (PubChem CID 90314378) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine
PubChem CID90314378
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(-c3ccccc3Oc3cc(C4CC4)ncn3)cc2F)cn1
InChIInChI=1S/C23H18FN5O/c24-19-9-15(7-8-17(19)16-11-26-23(25)27-12-16)18-3-1-2-4-21(18)30-22-10-20(14-5-6-14)28-13-29-22/h1-4,7-14H,5-6H2,(H2,25,26,27)
InChIKeyMJNGBUFVTQSKNK-UHFFFAOYSA-N
XLogP4.99
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine (CID 90314378) is 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(-c3ccccc3Oc3cc(C4CC4)ncn3)cc2F)cn1.
What is the InChIKey of 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
The InChIKey is MJNGBUFVTQSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-19-9-15(7-8-17(19)16-11-26-23(25)27-12-16)18-3-1-2-4-21(18)30-22-10-20(14-5-6-14)28-13-29-22/h1-4,7-14H,5-6H2,(H2,25,26,27).
What are the key properties of 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine?
5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine has a molecular weight of 399.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(6-cyclopropylpyrimidin-4-yl)oxyphenyl]-2-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 90314378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).