4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

C26H26N6O3 — CID 46869579

IUPAC4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C26H26N6O3/c1-28-14-22(32-25-21-8-4-7-20(24(27)33)23(21)29-15-30-25)17-5-3-6-18(13-17)31-26(34)16-9-11-19(35-2)12-10-16/h3-13,15,22,28H,14H2,1-2H3,(H2,27,33)(H,31,34)(H,29,30,32)
InChIKeyCNFJGGPOIJUVKL-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.36
Rot. Bonds9

About 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869579) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869579
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C26H26N6O3/c1-28-14-22(32-25-21-8-4-7-20(24(27)33)23(21)29-15-30-25)17-5-3-6-18(13-17)31-26(34)16-9-11-19(35-2)12-10-16/h3-13,15,22,28H,14H2,1-2H3,(H2,27,33)(H,31,34)(H,29,30,32)
InChIKeyCNFJGGPOIJUVKL-UHFFFAOYSA-N
XLogP3.36
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (CID 46869579) is 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is CNFJGGPOIJUVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-28-14-22(32-25-21-8-4-7-20(24(27)33)23(21)29-15-30-25)17-5-3-6-18(13-17)31-26(34)16-9-11-19(35-2)12-10-16/h3-13,15,22,28H,14H2,1-2H3,(H2,27,33)(H,31,34)(H,29,30,32).
What are the key properties of 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(4-methoxybenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).