[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate

C29H39N5O4 — CID 70412593

IUPAC[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
SMILESCN(CC1CC1)C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OCC(c1ccccc1)N(C)C)C(N)=N2
InChIInChI=1S/C29H39N5O4/c1-32(2)26(22-8-5-4-6-9-22)20-38-28(36)19-34-18-23-16-24(13-14-25(23)31-29(34)30)37-15-7-10-27(35)33(3)17-21-11-12-21/h4-6,8-9,13-14,16,21,26H,7,10-12,15,17-20H2,1-3H3,(H2,30,31)
InChIKeyDISWTQSIYBMBCS-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.32
Rot. Bonds13

About [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate

[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate (PubChem CID 70412593) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
PubChem CID70412593
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
SMILESCN(CC1CC1)C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OCC(c1ccccc1)N(C)C)C(N)=N2
InChIInChI=1S/C29H39N5O4/c1-32(2)26(22-8-5-4-6-9-22)20-38-28(36)19-34-18-23-16-24(13-14-25(23)31-29(34)30)37-15-7-10-27(35)33(3)17-21-11-12-21/h4-6,8-9,13-14,16,21,26H,7,10-12,15,17-20H2,1-3H3,(H2,30,31)
InChIKeyDISWTQSIYBMBCS-UHFFFAOYSA-N
XLogP3.32
TPSA100.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide
CID 57312415
4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
CID 54139960
2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
CID 54296325
2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
CID 70412679
tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-(ethoxycarbonylamino)-4H-quinazolin-3-yl]acetate
CID 70061853
4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]-N-methyl-N-phenylbutanamide
CID 135626363
N-(cyclopropylmethyl)-N-methyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096284
3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 54442856
4-[[2-amino-3-(1-morpholin-4-yl-2-oxoethyl)-4H-quinazolin-6-yl]oxy]-N-cyclohexyl-N-methylbutanamide
CID 88645451
(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate
CID 70051032
N-(cyclopentylmethyl)-N-(2-hydroxyethyl)-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
CID 135626766
N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide
CID 135626259

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
The IUPAC name of [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate (CID 70412593) is [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
The canonical SMILES for [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate is CN(CC1CC1)C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OCC(c1ccccc1)N(C)C)C(N)=N2.
What is the InChIKey of [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
The InChIKey is DISWTQSIYBMBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-32(2)26(22-8-5-4-6-9-22)20-38-28(36)19-34-18-23-16-24(13-14-25(23)31-29(34)30)37-15-7-10-27(35)33(3)17-21-11-12-21/h4-6,8-9,13-14,16,21,26H,7,10-12,15,17-20H2,1-3H3,(H2,30,31).
What are the key properties of [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate has a molecular weight of 521.66 g/mol, XLogP of 3.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 70412593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).