1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea

C28H29ClN6O4 — CID 164900917

IUPAC1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccncc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H29ClN6O4/c1-37-25-16-21-24(17-26(25)38-14-4-13-35-11-2-3-12-35)31-18-32-27(21)39-20-5-6-23(22(29)15-20)34-28(36)33-19-7-9-30-10-8-19/h5-10,15-18H,2-4,11-14H2,1H3,(H2,30,33,34,36)
InChIKeyHUBJRBJFRJHZIG-UHFFFAOYSA-N
MW549.03 g/mol
LogP5.99
Rot. Bonds10

About 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea

1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea (PubChem CID 164900917) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea
PubChem CID164900917
Molecular FormulaC28H29ClN6O4
Molecular Weight549.03 g/mol
Exact Mass548.19
IUPAC Name1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccncc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H29ClN6O4/c1-37-25-16-21-24(17-26(25)38-14-4-13-35-11-2-3-12-35)31-18-32-27(21)39-20-5-6-23(22(29)15-20)34-28(36)33-19-7-9-30-10-8-19/h5-10,15-18H,2-4,11-14H2,1H3,(H2,30,33,34,36)
InChIKeyHUBJRBJFRJHZIG-UHFFFAOYSA-N
XLogP5.99
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.99
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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Related Compounds

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N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1H-1,3-benzodiazol-2-amine
CID 11307497
Tivozanib Hydrochloride
CID 11547978
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
CID 4913175
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 5329011
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(pyrrolidin-1-yl)ethoxy]quinazolin-4-amine
CID 5329018
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(morpholin-4-yl)ethoxy]quinazolin-4-amine
CID 5329019

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-pyridin-4-ylurea?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea (CID 164900917) is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccncc4)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-pyridin-4-ylurea?
The InChIKey is HUBJRBJFRJHZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c1-37-25-16-21-24(17-26(25)38-14-4-13-35-11-2-3-12-35)31-18-32-27(21)39-20-5-6-23(22(29)15-20)34-28(36)33-19-7-9-30-10-8-19/h5-10,15-18H,2-4,11-14H2,1H3,(H2,30,33,34,36).
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea?
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-pyridin-4-ylurea has a molecular weight of 549.03 g/mol, XLogP of 5.99, 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-pyridin-4-ylurea is sourced from PubChem (CID 164900917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).