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

C24H18N8 — CID 137387442

IUPAC2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESc1cnn(-c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)c1
InChIInChI=1S/C24H18N8/c1-9-28-32(11-1)23-13-17-2-3-18(12-21(17)30-23)24-25-10-8-22(31-24)29-20-6-4-16(5-7-20)19-14-26-27-15-19/h1-15,30H,(H,26,27)(H,25,29,31)
InChIKeyCFCBOKAVUILCNK-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.94
Rot. Bonds5

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

2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 137387442) has the molecular formula C24H18N8 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID137387442
Molecular FormulaC24H18N8
Molecular Weight418.46 g/mol
Exact Mass418.17
IUPAC Name2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESc1cnn(-c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)c1
InChIInChI=1S/C24H18N8/c1-9-28-32(11-1)23-13-17-2-3-18(12-21(17)30-23)24-25-10-8-22(31-24)29-20-6-4-16(5-7-20)19-14-26-27-15-19/h1-15,30H,(H,26,27)(H,25,29,31)
InChIKeyCFCBOKAVUILCNK-UHFFFAOYSA-N
XLogP4.94
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 137387442) is 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is c1cnn(-c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)c1.
What is the InChIKey of 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is CFCBOKAVUILCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8/c1-9-28-32(11-1)23-13-17-2-3-18(12-21(17)30-23)24-25-10-8-22(31-24)29-20-6-4-16(5-7-20)19-14-26-27-15-19/h1-15,30H,(H,26,27)(H,25,29,31).
What are the key properties of 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine?
2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 418.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-yl-1H-indol-6-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 137387442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).