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

C32H38ClN7O3 — CID 134150713

IUPAC1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C32H38ClN7O3/c1-21-6-7-23(16-22(21)2)37-32(41)38-27-9-8-24(17-26(27)33)36-31-25-18-29(42-4)30(19-28(25)34-20-35-31)43-15-5-10-40-13-11-39(3)12-14-40/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,41)
InChIKeyNBDUYVCAGYKHNT-UHFFFAOYSA-N
MW604.16 g/mol
LogP6.31
Rot. Bonds10

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

1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 134150713) has the molecular formula C32H38ClN7O3 and a molecular weight of 604.16 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
PubChem CID134150713
Molecular FormulaC32H38ClN7O3
Molecular Weight604.16 g/mol
Exact Mass603.27
IUPAC Name1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C32H38ClN7O3/c1-21-6-7-23(16-22(21)2)37-32(41)38-27-9-8-24(17-26(27)33)36-31-25-18-29(42-4)30(19-28(25)34-20-35-31)43-15-5-10-40-13-11-39(3)12-14-40/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,41)
InChIKeyNBDUYVCAGYKHNT-UHFFFAOYSA-N
XLogP6.31
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.16
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea (CID 134150713) is 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea is COc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is NBDUYVCAGYKHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN7O3/c1-21-6-7-23(16-22(21)2)37-32(41)38-27-9-8-24(17-26(27)33)36-31-25-18-29(42-4)30(19-28(25)34-20-35-31)43-15-5-10-40-13-11-39(3)12-14-40/h6-9,16-20H,5,10-15H2,1-4H3,(H,34,35,36)(H2,37,38,41).
What are the key properties of 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea?
1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 604.16 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 134150713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).