4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide

C25H31N5O4 — CID 58258881

IUPAC4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide
SMILESCC(=O)C[C@H](O)C[C@H](O)CCNC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1
InChIInChI=1S/C25H31N5O4/c1-15(31)12-20(33)14-19(32)10-11-28-24(34)18-7-4-16(5-8-18)2-3-17-6-9-22-21(13-17)23(26)30-25(27)29-22/h4-9,13,19-20,32-33H,2-3,10-12,14H2,1H3,(H,28,34)(H4,26,27,29,30)/t19-,20+/m1/s1
InChIKeyJZPVCJXXKAWJRI-UXHICEINSA-N
MW465.55 g/mol
LogP1.79
Rot. Bonds11

About 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide

4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide (PubChem CID 58258881) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide.

Molecular Properties

Compound Name4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide
PubChem CID58258881
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide
SMILESCC(=O)C[C@H](O)C[C@H](O)CCNC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1
InChIInChI=1S/C25H31N5O4/c1-15(31)12-20(33)14-19(32)10-11-28-24(34)18-7-4-16(5-8-18)2-3-17-6-9-22-21(13-17)23(26)30-25(27)29-22/h4-9,13,19-20,32-33H,2-3,10-12,14H2,1H3,(H,28,34)(H4,26,27,29,30)/t19-,20+/m1/s1
InChIKeyJZPVCJXXKAWJRI-UXHICEINSA-N
XLogP1.79
TPSA164.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide with MolForge

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Related Compounds

(2R)-2-[(E)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]ethenyl]-4-methylidenepentanedioic acid
CID 143877288
N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 172623055
(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
CID 67963921
3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 599695
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
CID 172622957
4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]-N-[4-(methylamino)butyl]benzamide
CID 168967172
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045
N-(3-hydroxypentyl)-4-(methylsulfonylmethyl)benzamide
CID 115703580
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762887
4-N-(3-hydroxypentyl)benzene-1,4-dicarboxamide
CID 115703395
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide?
The IUPAC name of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide (CID 58258881) is 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide.
What is the SMILES notation for 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide?
The canonical SMILES for 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide is CC(=O)C[C@H](O)C[C@H](O)CCNC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1.
What is the InChIKey of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide?
The InChIKey is JZPVCJXXKAWJRI-UXHICEINSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-15(31)12-20(33)14-19(32)10-11-28-24(34)18-7-4-16(5-8-18)2-3-17-6-9-22-21(13-17)23(26)30-25(27)29-22/h4-9,13,19-20,32-33H,2-3,10-12,14H2,1H3,(H,28,34)(H4,26,27,29,30)/t19-,20+/m1/s1.
What are the key properties of 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide?
4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide has a molecular weight of 465.55 g/mol, XLogP of 1.79, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]-N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]benzamide is sourced from PubChem (CID 58258881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).