1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea

C31H35ClN6O3 — CID 134149229

IUPAC1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C31H35ClN6O3/c1-20-7-8-22(15-21(20)2)36-31(39)37-26-10-9-23(16-25(26)32)35-30-24-17-28(40-3)29(18-27(24)33-19-34-30)41-14-13-38-11-5-4-6-12-38/h7-10,15-19H,4-6,11-14H2,1-3H3,(H,33,34,35)(H2,36,37,39)
InChIKeyIFXUZZCWTCUKMY-UHFFFAOYSA-N
MW575.11 g/mol
LogP7.16
Rot. Bonds9

About 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea

1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 134149229) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
PubChem CID134149229
Molecular FormulaC31H35ClN6O3
Molecular Weight575.11 g/mol
Exact Mass574.25
IUPAC Name1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C31H35ClN6O3/c1-20-7-8-22(15-21(20)2)36-31(39)37-26-10-9-23(16-25(26)32)35-30-24-17-28(40-3)29(18-27(24)33-19-34-30)41-14-13-38-11-5-4-6-12-38/h7-10,15-19H,4-6,11-14H2,1-3H3,(H,33,34,35)(H2,36,37,39)
InChIKeyIFXUZZCWTCUKMY-UHFFFAOYSA-N
XLogP7.16
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea (CID 134149229) is 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea is COc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is IFXUZZCWTCUKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-20-7-8-22(15-21(20)2)36-31(39)37-26-10-9-23(16-25(26)32)35-30-24-17-28(40-3)29(18-27(24)33-19-34-30)41-14-13-38-11-5-4-6-12-38/h7-10,15-19H,4-6,11-14H2,1-3H3,(H,33,34,35)(H2,36,37,39).
What are the key properties of 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 575.11 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 134149229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).