N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C26H24FN5O — CID 70977662

IUPACN-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H24FN5O/c1-15-14-33-25-8-6-19(10-21(15)25)24-11-26(31-17(3)30-24)29-16(2)18-5-7-23(27)22(9-18)20-12-28-32(4)13-20/h5-14,16H,1-4H3,(H,29,30,31)/t16-/m1/s1
InChIKeyWVPAXRWJLFOGJF-MRXNPFEDSA-N
MW441.51 g/mol
LogP6.22
Rot. Bonds5

About N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 70977662) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID70977662
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC NameN-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H24FN5O/c1-15-14-33-25-8-6-19(10-21(15)25)24-11-26(31-17(3)30-24)29-16(2)18-5-7-23(27)22(9-18)20-12-28-32(4)13-20/h5-14,16H,1-4H3,(H,29,30,31)/t16-/m1/s1
InChIKeyWVPAXRWJLFOGJF-MRXNPFEDSA-N
XLogP6.22
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 70977662) is N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@H](C)c2ccc(F)c(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is WVPAXRWJLFOGJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-15-14-33-25-8-6-19(10-21(15)25)24-11-26(31-17(3)30-24)29-16(2)18-5-7-23(27)22(9-18)20-12-28-32(4)13-20/h5-14,16H,1-4H3,(H,29,30,31)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 441.51 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 70977662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).