1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea

C32H33ClN6O4 — CID 164900911

IUPAC1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(ccn5C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C32H33ClN6O4/c1-38-14-10-21-16-22(6-9-28(21)38)36-32(40)37-26-8-7-23(17-25(26)33)43-31-24-18-29(41-2)30(19-27(24)34-20-35-31)42-15-5-13-39-11-3-4-12-39/h6-10,14,16-20H,3-5,11-13,15H2,1-2H3,(H2,36,37,40)
InChIKeyZFFOQWCQWWHTIS-UHFFFAOYSA-N
MW601.11 g/mol
LogP7.08
Rot. Bonds10

About 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea

1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea (PubChem CID 164900911) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea
PubChem CID164900911
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(ccn5C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C32H33ClN6O4/c1-38-14-10-21-16-22(6-9-28(21)38)36-32(40)37-26-8-7-23(17-25(26)33)43-31-24-18-29(41-2)30(19-27(24)34-20-35-31)42-15-5-13-39-11-3-4-12-39/h6-10,14,16-20H,3-5,11-13,15H2,1-2H3,(H2,36,37,40)
InChIKeyZFFOQWCQWWHTIS-UHFFFAOYSA-N
XLogP7.08
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 57.08
H-Bond Donors ≤ 52
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-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea (CID 164900911) is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc5c(ccn5C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea?
The InChIKey is ZFFOQWCQWWHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-38-14-10-21-16-22(6-9-28(21)38)36-32(40)37-26-8-7-23(17-25(26)33)43-31-24-18-29(41-2)30(19-27(24)34-20-35-31)42-15-5-13-39-11-3-4-12-39/h6-10,14,16-20H,3-5,11-13,15H2,1-2H3,(H2,36,37,40).
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea?
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea has a molecular weight of 601.11 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 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-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(1-methylindol-5-yl)urea is sourced from PubChem (CID 164900911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).