2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

C25H20N8 — CID 137387808

IUPAC2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)cn1
InChIInChI=1S/C25H20N8/c1-33-15-20(14-29-33)23-10-17-2-3-18(11-22(17)31-23)25-26-9-8-24(32-25)30-21-6-4-16(5-7-21)19-12-27-28-13-19/h2-15,31H,1H3,(H,27,28)(H,26,30,32)
InChIKeyXRNHHSFFRWUGLM-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.16
Rot. Bonds5

About 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine

2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 137387808) has the molecular formula C25H20N8 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID137387808
Molecular FormulaC25H20N8
Molecular Weight432.49 g/mol
Exact Mass432.18
IUPAC Name2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)cn1
InChIInChI=1S/C25H20N8/c1-33-15-20(14-29-33)23-10-17-2-3-18(11-22(17)31-23)25-26-9-8-24(32-25)30-21-6-4-16(5-7-21)19-12-27-28-13-19/h2-15,31H,1H3,(H,27,28)(H,26,30,32)
InChIKeyXRNHHSFFRWUGLM-UHFFFAOYSA-N
XLogP5.16
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 137387808) is 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is XRNHHSFFRWUGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8/c1-33-15-20(14-29-33)23-10-17-2-3-18(11-22(17)31-23)25-26-9-8-24(32-25)30-21-6-4-16(5-7-21)19-12-27-28-13-19/h2-15,31H,1H3,(H,27,28)(H,26,30,32).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 432.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)-1H-indol-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 137387808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).