1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea

C30H35ClN6O3 — CID 155172666

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCN5CCCCC5)ccc34)cc2Cl)n[nH]1
InChIInChI=1S/C30H35ClN6O3/c1-30(2,3)27-19-28(36-35-27)34-29(38)33-24-10-8-21(17-23(24)31)40-26-11-12-32-25-18-20(7-9-22(25)26)39-16-15-37-13-5-4-6-14-37/h7-12,17-19H,4-6,13-16H2,1-3H3,(H3,33,34,35,36,38)
InChIKeyBUCLYFWFVQAOKB-UHFFFAOYSA-N
MW563.10 g/mol
LogP7.21
Rot. Bonds8

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea (PubChem CID 155172666) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea
PubChem CID155172666
Molecular FormulaC30H35ClN6O3
Molecular Weight563.10 g/mol
Exact Mass562.25
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCN5CCCCC5)ccc34)cc2Cl)n[nH]1
InChIInChI=1S/C30H35ClN6O3/c1-30(2,3)27-19-28(36-35-27)34-29(38)33-24-10-8-21(17-23(24)31)40-26-11-12-32-25-18-20(7-9-22(25)26)39-16-15-37-13-5-4-6-14-37/h7-12,17-19H,4-6,13-16H2,1-3H3,(H3,33,34,35,36,38)
InChIKeyBUCLYFWFVQAOKB-UHFFFAOYSA-N
XLogP7.21
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
CID 142410706
4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 142410632
1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022631
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 67201972
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 67204229
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-propylurea
CID 22667116
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181
4-[3-chloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 142410656
1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 177059919
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-5-carboxamide
CID 67418690
1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea
CID 137375423

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea (CID 155172666) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCN5CCCCC5)ccc34)cc2Cl)n[nH]1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea?
The InChIKey is BUCLYFWFVQAOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-30(2,3)27-19-28(36-35-27)34-29(38)33-24-10-8-21(17-23(24)31)40-26-11-12-32-25-18-20(7-9-22(25)26)39-16-15-37-13-5-4-6-14-37/h7-12,17-19H,4-6,13-16H2,1-3H3,(H3,33,34,35,36,38).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea?
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea has a molecular weight of 563.10 g/mol, XLogP of 7.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[2-chloro-4-[7-(2-piperidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 155172666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).