[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate

C26H34N6O3 — CID 174280243

IUPAC[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)Oc2cc3c(N[C@H](C)c4cc(C)cc(N)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C26H34N6O3/c1-6-31-7-9-32(10-8-31)26(33)35-24-14-21-22(15-23(24)34-5)29-18(4)30-25(21)28-17(3)19-11-16(2)12-20(27)13-19/h11-15,17H,6-10,27H2,1-5H3,(H,28,29,30)/t17-/m1/s1
InChIKeyIFTSNKJBBRFVLF-QGZVFWFLSA-N
MW478.60 g/mol
LogP4.15
Rot. Bonds6

About [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate

[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate (PubChem CID 174280243) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate
PubChem CID174280243
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)Oc2cc3c(N[C@H](C)c4cc(C)cc(N)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C26H34N6O3/c1-6-31-7-9-32(10-8-31)26(33)35-24-14-21-22(15-23(24)34-5)29-18(4)30-25(21)28-17(3)19-11-16(2)12-20(27)13-19/h11-15,17H,6-10,27H2,1-5H3,(H,28,29,30)/t17-/m1/s1
InChIKeyIFTSNKJBBRFVLF-QGZVFWFLSA-N
XLogP4.15
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 174280259
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 167197384
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197382
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate
CID 167197506
1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 161104209
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167197512
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate
CID 167197929
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine
CID 176726106
[4-[[(1R)-1-(3-amino-5-isocyanophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 170939375
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate
CID 167197066

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate?
The IUPAC name of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate (CID 174280243) is [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate?
The canonical SMILES for [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)Oc2cc3c(N[C@H](C)c4cc(C)cc(N)c4)nc(C)nc3cc2OC)CC1.
What is the InChIKey of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate?
The InChIKey is IFTSNKJBBRFVLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-6-31-7-9-32(10-8-31)26(33)35-24-14-21-22(15-23(24)34-5)29-18(4)30-25(21)28-17(3)19-11-16(2)12-20(27)13-19/h11-15,17H,6-10,27H2,1-5H3,(H,28,29,30)/t17-/m1/s1.
What are the key properties of [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate?
[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 4-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 174280243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).