1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea

C21H20ClN7O2 — CID 162655394

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
SMILESCOC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C21H20ClN7O2/c1-21(2,31-3)18-14-6-4-5-7-16(14)23-12-17(18)28-20(30)27-13-10-15(22)19(24-11-13)29-25-8-9-26-29/h4-12H,1-3H3,(H2,27,28,30)
InChIKeyGXIMZISATKGKBB-UHFFFAOYSA-N
MW437.89 g/mol
LogP4.39
Rot. Bonds5

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea (PubChem CID 162655394) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
PubChem CID162655394
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
SMILESCOC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIInChI=1S/C21H20ClN7O2/c1-21(2,31-3)18-14-6-4-5-7-16(14)23-12-17(18)28-20(30)27-13-10-15(22)19(24-11-13)29-25-8-9-26-29/h4-12H,1-3H3,(H2,27,28,30)
InChIKeyGXIMZISATKGKBB-UHFFFAOYSA-N
XLogP4.39
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea with MolForge

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Related Compounds

1-[4-(1-aminoethyl)quinolin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 142425486
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-ethoxyethyl)quinolin-3-yl]urea
CID 142425471
1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 156772596
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
CID 155202059
1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155708225
1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155201990
1-[2-chloro-7-[(1S)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 118540274
1-(2-chloro-8-ethoxyimidazo[1,2-b]pyridazin-7-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155456680
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
CID 155708210
tert-butyl N-[1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-N-methylcarbamate
CID 166112667
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one
CID 157451117
1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 163499188

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea (CID 162655394) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea is COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
The InChIKey is GXIMZISATKGKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-21(2,31-3)18-14-6-4-5-7-16(14)23-12-17(18)28-20(30)27-13-10-15(22)19(24-11-13)29-25-8-9-26-29/h4-12H,1-3H3,(H2,27,28,30).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea has a molecular weight of 437.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(2-methoxypropan-2-yl)quinolin-3-yl]urea is sourced from PubChem (CID 162655394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).