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

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

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Related Compounds

4-amino-N-(6-methoxypyridin-3-yl)-2,6-dimethylquinazoline-8-carboxamide
CID 51003485
1-[4-[3-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71548718
[5-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 89517226
N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135125813
4-amino-N-[(6-chloro-5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163382744
[(3S)-3-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 145968534
[3-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 155561152
4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869104
4-[[(1R)-1-[3-[(2-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 77014382
US10301284, Example 137
CID 134178404
US10301284, Example 122
CID 134178921
[5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 71697774

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).