diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

C25H30N6O5 — CID 90672045

IUPACdiethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C25H30N6O5/c1-3-35-21(32)12-11-20(24(34)36-4-2)29-23(33)16-7-5-15(6-8-16)14-28-17-9-10-19-18(13-17)22(26)31-25(27)30-19/h5-10,13,20,28H,3-4,11-12,14H2,1-2H3,(H,29,33)(H4,26,27,30,31)/t20-/m0/s1
InChIKeyNPIQPNPXZZGMBN-FQEVSTJZSA-N
MW494.55 g/mol
LogP2.41
Rot. Bonds11

About diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (PubChem CID 90672045) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
PubChem CID90672045
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Namediethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C25H30N6O5/c1-3-35-21(32)12-11-20(24(34)36-4-2)29-23(33)16-7-5-15(6-8-16)14-28-17-9-10-19-18(13-17)22(26)31-25(27)30-19/h5-10,13,20,28H,3-4,11-12,14H2,1-2H3,(H,29,33)(H4,26,27,30,31)/t20-/m0/s1
InChIKeyNPIQPNPXZZGMBN-FQEVSTJZSA-N
XLogP2.41
TPSA171.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

N-(4-(((2,4-Diamino-6-quinazolinyl)methyl)amino)benzoyl)-L-glutamic acid
CID 101200
2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 353015
ch-1504 l-isomer
CID 11532464
2-{4-[(2,4-Diamino-quinazolin-5-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 9980556
2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077668
2-{4-[(2,4-Diamino-5,7-dimethyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077672
2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid
CID 44354670
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
CID 90672043
2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
CID 269322
Quinespar
CID 3080716
4-fluoro-N-[4-[[(7-methyl-2-morpholin-4-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
CID 44818858
TLR7 agonist 1
CID 137628641

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (CID 90672045) is diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The InChIKey is NPIQPNPXZZGMBN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-3-35-21(32)12-11-20(24(34)36-4-2)29-23(33)16-7-5-15(6-8-16)14-28-17-9-10-19-18(13-17)22(26)31-25(27)30-19/h5-10,13,20,28H,3-4,11-12,14H2,1-2H3,(H,29,33)(H4,26,27,30,31)/t20-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate has a molecular weight of 494.55 g/mol, XLogP of 2.41, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 90672045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).