N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

C22H22N6O2 — CID 118659824

IUPACN-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccnn3)cn1)CC21CC1
InChIInChI=1S/C22H22N6O2/c1-27(9-10-29)20(30)15-4-5-17-19(11-15)28(14-22(17)6-7-22)21-23-12-16(13-24-21)18-3-2-8-25-26-18/h2-5,8,11-13,29H,6-7,9-10,14H2,1H3
InChIKeyBAMAWHPYWYMSKZ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.18
Rot. Bonds5

About N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide

N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (PubChem CID 118659824) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
PubChem CID118659824
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccnn3)cn1)CC21CC1
InChIInChI=1S/C22H22N6O2/c1-27(9-10-29)20(30)15-4-5-17-19(11-15)28(14-22(17)6-7-22)21-23-12-16(13-24-21)18-3-2-8-25-26-18/h2-5,8,11-13,29H,6-7,9-10,14H2,1H3
InChIKeyBAMAWHPYWYMSKZ-UHFFFAOYSA-N
XLogP2.18
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide (CID 118659824) is N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is CN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccnn3)cn1)CC21CC1.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
The InChIKey is BAMAWHPYWYMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-27(9-10-29)20(30)15-4-5-17-19(11-15)28(14-22(17)6-7-22)21-23-12-16(13-24-21)18-3-2-8-25-26-18/h2-5,8,11-13,29H,6-7,9-10,14H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide?
N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-1-(5-pyridazin-3-ylpyrimidin-2-yl)spiro[2H-indole-3,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 118659824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).