methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate

C25H31N5O3 — CID 22269954

IUPACmethyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCOc1cc2ncnc(NC(C)c3ccccc3)c2cc1N
InChIInChI=1S/C25H31N5O3/c1-17(18-8-4-3-5-9-18)29-24-19-14-20(26)23(15-21(19)27-16-28-24)33-13-7-12-30-11-6-10-22(30)25(31)32-2/h3-5,8-9,14-17,22H,6-7,10-13,26H2,1-2H3,(H,27,28,29)
InChIKeyRTRUVSVFBMYROX-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.79
Rot. Bonds9

About methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate

methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate (PubChem CID 22269954) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
PubChem CID22269954
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Namemethyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCCOc1cc2ncnc(NC(C)c3ccccc3)c2cc1N
InChIInChI=1S/C25H31N5O3/c1-17(18-8-4-3-5-9-18)29-24-19-14-20(26)23(15-21(19)27-16-28-24)33-13-7-12-30-11-6-10-22(30)25(31)32-2/h3-5,8-9,14-17,22H,6-7,10-13,26H2,1-2H3,(H,27,28,29)
InChIKeyRTRUVSVFBMYROX-UHFFFAOYSA-N
XLogP3.79
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
CID 123856055
7-methoxy-4-N-(1-phenylethyl)quinazoline-4,6-diamine
CID 22269913
methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
CID 56974187
3-[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxycyclohexyl]-1,1-dimethylurea
CID 59837969
6-iodo-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 69232909
4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxycyclohexan-1-one
CID 67348087
4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxycyclohexan-1-one
CID 58157263
[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]-(oxan-4-yl)methanone
CID 59837956
(2,6-dimethylmorpholin-4-yl)-[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methanone
CID 59837948
(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide
CID 70040116
7-methoxy-N-(1-phenylethyl)-6-piperidin-4-yloxyquinazolin-4-amine
CID 69197419
ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate
CID 54492166

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate (CID 22269954) is methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CCCOc1cc2ncnc(NC(C)c3ccccc3)c2cc1N.
What is the InChIKey of methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
The InChIKey is RTRUVSVFBMYROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(18-8-4-3-5-9-18)29-24-19-14-20(26)23(15-21(19)27-16-28-24)33-13-7-12-30-11-6-10-22(30)25(31)32-2/h3-5,8-9,14-17,22H,6-7,10-13,26H2,1-2H3,(H,27,28,29).
What are the key properties of methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate has a molecular weight of 449.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22269954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).