2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

C22H20ClN7O2 — CID 156830999

IUPAC2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3nc(N)c(Cl)cc3c2)[C@H](C)c2ncccn2)nn1
InChIInChI=1S/C22H20ClN7O2/c1-13(21-25-8-3-9-26-21)30(12-16-5-7-19(32-2)29-28-16)22(31)14-4-6-18-15(10-14)11-17(23)20(24)27-18/h3-11,13H,12H2,1-2H3,(H2,24,27)/t13-/m1/s1
InChIKeyFSTLJIARLQYGCR-CYBMUJFWSA-N
MW449.90 g/mol
LogP3.46
Rot. Bonds6

About 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (PubChem CID 156830999) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
PubChem CID156830999
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc3nc(N)c(Cl)cc3c2)[C@H](C)c2ncccn2)nn1
InChIInChI=1S/C22H20ClN7O2/c1-13(21-25-8-3-9-26-21)30(12-16-5-7-19(32-2)29-28-16)22(31)14-4-6-18-15(10-14)11-17(23)20(24)27-18/h3-11,13H,12H2,1-2H3,(H2,24,27)/t13-/m1/s1
InChIKeyFSTLJIARLQYGCR-CYBMUJFWSA-N
XLogP3.46
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (CID 156830999) is 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is COc1ccc(CN(C(=O)c2ccc3nc(N)c(Cl)cc3c2)[C@H](C)c2ncccn2)nn1.
What is the InChIKey of 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?
The InChIKey is FSTLJIARLQYGCR-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-13(21-25-8-3-9-26-21)30(12-16-5-7-19(32-2)29-28-16)22(31)14-4-6-18-15(10-14)11-17(23)20(24)27-18/h3-11,13H,12H2,1-2H3,(H2,24,27)/t13-/m1/s1.
What are the key properties of 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?
2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-[(6-methoxypyridazin-3-yl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).