N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine

C25H19FN8 — CID 137387342

IUPACN-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine
SMILESCn1c(-n2ccnc2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)c(F)c4)n3)cc21
InChIInChI=1S/C25H19FN8/c1-33-22-10-17(3-2-16(22)11-24(33)34-9-8-27-15-34)25-28-7-6-23(32-25)31-19-4-5-20(21(26)12-19)18-13-29-30-14-18/h2-15H,1H3,(H,29,30)(H,28,31,32)
InChIKeyMDTUWJNQQJXRMB-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.09
Rot. Bonds5

About N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine

N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine (PubChem CID 137387342) has the molecular formula C25H19FN8 and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine
PubChem CID137387342
Molecular FormulaC25H19FN8
Molecular Weight450.48 g/mol
Exact Mass450.17
IUPAC NameN-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine
SMILESCn1c(-n2ccnc2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)c(F)c4)n3)cc21
InChIInChI=1S/C25H19FN8/c1-33-22-10-17(3-2-16(22)11-24(33)34-9-8-27-15-34)25-28-7-6-23(32-25)31-19-4-5-20(21(26)12-19)18-13-29-30-14-18/h2-15H,1H3,(H,29,30)(H,28,31,32)
InChIKeyMDTUWJNQQJXRMB-UHFFFAOYSA-N
XLogP5.09
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine?
The IUPAC name of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine (CID 137387342) is N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine is Cn1c(-n2ccnc2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)c(F)c4)n3)cc21.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine?
The InChIKey is MDTUWJNQQJXRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8/c1-33-22-10-17(3-2-16(22)11-24(33)34-9-8-27-15-34)25-28-7-6-23(32-25)31-19-4-5-20(21(26)12-19)18-13-29-30-14-18/h2-15H,1H3,(H,29,30)(H,28,31,32).
What are the key properties of N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine?
N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine has a molecular weight of 450.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-2-(2-imidazol-1-yl-1-methylindol-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 137387342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).