1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea

C24H25N7O — CID 166071604

IUPAC1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cncc(-c3ccc4c(c3)CCN4CC(C)(C)C#N)n2)cn1
InChIInChI=1S/C24H25N7O/c1-16-4-6-19(11-27-16)28-23(32)30-22-13-26-12-20(29-22)17-5-7-21-18(10-17)8-9-31(21)15-24(2,3)14-25/h4-7,10-13H,8-9,15H2,1-3H3,(H2,28,29,30,32)
InChIKeyKABVKWMWXYVZQU-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.40
Rot. Bonds5

About 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea

1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 166071604) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID166071604
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cncc(-c3ccc4c(c3)CCN4CC(C)(C)C#N)n2)cn1
InChIInChI=1S/C24H25N7O/c1-16-4-6-19(11-27-16)28-23(32)30-22-13-26-12-20(29-22)17-5-7-21-18(10-17)8-9-31(21)15-24(2,3)14-25/h4-7,10-13H,8-9,15H2,1-3H3,(H2,28,29,30,32)
InChIKeyKABVKWMWXYVZQU-UHFFFAOYSA-N
XLogP4.40
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea (CID 166071604) is 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cncc(-c3ccc4c(c3)CCN4CC(C)(C)C#N)n2)cn1.
What is the InChIKey of 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is KABVKWMWXYVZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-16-4-6-19(11-27-16)28-23(32)30-22-13-26-12-20(29-22)17-5-7-21-18(10-17)8-9-31(21)15-24(2,3)14-25/h4-7,10-13H,8-9,15H2,1-3H3,(H2,28,29,30,32).
What are the key properties of 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea?
1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 427.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(2-cyano-2-methylpropyl)-2,3-dihydroindol-5-yl]pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 166071604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).