4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C26H25N5O2 — CID 46869028

IUPAC4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1C
InChIInChI=1S/C26H25N5O2/c1-15-10-11-19(12-16(15)2)26(33)31-20-7-4-6-18(13-20)17(3)30-25-22-9-5-8-21(24(27)32)23(22)28-14-29-25/h4-14,17H,1-3H3,(H2,27,32)(H,31,33)(H,28,29,30)/t17-/m1/s1
InChIKeyKWBXLLQBOZJIAV-QGZVFWFLSA-N
MW439.52 g/mol
LogP4.77
Rot. Bonds6

About 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869028) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869028
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1C
InChIInChI=1S/C26H25N5O2/c1-15-10-11-19(12-16(15)2)26(33)31-20-7-4-6-18(13-20)17(3)30-25-22-9-5-8-21(24(27)32)23(22)28-14-29-25/h4-14,17H,1-3H3,(H2,27,32)(H,31,33)(H,28,29,30)/t17-/m1/s1
InChIKeyKWBXLLQBOZJIAV-QGZVFWFLSA-N
XLogP4.77
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869028) is 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1C.
What is the InChIKey of 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is KWBXLLQBOZJIAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-15-10-11-19(12-16(15)2)26(33)31-20-7-4-6-18(13-20)17(3)30-25-22-9-5-8-21(24(27)32)23(22)28-14-29-25/h4-14,17H,1-3H3,(H2,27,32)(H,31,33)(H,28,29,30)/t17-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(3,4-dimethylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).