1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea

C29H32FN7O3 — CID 24957427

IUPAC1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(NC(=O)NCCN4CCOCC4)cc3)nc12
InChIInChI=1S/C29H32FN7O3/c1-2-40-27-26-25(35-28(36-27)32-19-20-3-7-22(30)8-4-20)12-11-24(34-26)21-5-9-23(10-6-21)33-29(38)31-13-14-37-15-17-39-18-16-37/h3-12H,2,13-19H2,1H3,(H2,31,33,38)(H,32,35,36)
InChIKeyWGVJVQCVYNFTEV-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.30
Rot. Bonds10

About 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea

1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 24957427) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID24957427
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(NC(=O)NCCN4CCOCC4)cc3)nc12
InChIInChI=1S/C29H32FN7O3/c1-2-40-27-26-25(35-28(36-27)32-19-20-3-7-22(30)8-4-20)12-11-24(34-26)21-5-9-23(10-6-21)33-29(38)31-13-14-37-15-17-39-18-16-37/h3-12H,2,13-19H2,1H3,(H2,31,33,38)(H,32,35,36)
InChIKeyWGVJVQCVYNFTEV-UHFFFAOYSA-N
XLogP4.30
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea (CID 24957427) is 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea is CCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(NC(=O)NCCN4CCOCC4)cc3)nc12.
What is the InChIKey of 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is WGVJVQCVYNFTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-2-40-27-26-25(35-28(36-27)32-19-20-3-7-22(30)8-4-20)12-11-24(34-26)21-5-9-23(10-6-21)33-29(38)31-13-14-37-15-17-39-18-16-37/h3-12H,2,13-19H2,1H3,(H2,31,33,38)(H,32,35,36).
What are the key properties of 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 545.62 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 24957427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).