N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide

C29H37N5O2 — CID 66936910

IUPACN-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)CC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OC1CCCC1
InChIInChI=1S/C29H37N5O2/c1-4-34(5-2)17-11-16-28(35)33-26-18-24-25(19-27(26)36-23-14-9-10-15-23)30-20-31-29(24)32-21(3)22-12-7-6-8-13-22/h6-8,11-13,16,18-21,23H,4-5,9-10,14-15,17H2,1-3H3,(H,33,35)(H,30,31,32)
InChIKeyBIIBDUPFBLCZKC-UHFFFAOYSA-N
MW487.65 g/mol
LogP5.96
Rot. Bonds11

About N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide

N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide (PubChem CID 66936910) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
PubChem CID66936910
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC NameN-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)CC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OC1CCCC1
InChIInChI=1S/C29H37N5O2/c1-4-34(5-2)17-11-16-28(35)33-26-18-24-25(19-27(26)36-23-14-9-10-15-23)30-20-31-29(24)32-21(3)22-12-7-6-8-13-22/h6-8,11-13,16,18-21,23H,4-5,9-10,14-15,17H2,1-3H3,(H,33,35)(H,30,31,32)
InChIKeyBIIBDUPFBLCZKC-UHFFFAOYSA-N
XLogP5.96
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

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
4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
CID 66627956
tert-butyl 2-[2-hydroxypropyl-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]amino]acetate
CID 70039628
(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
(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 118045091
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
methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
CID 56974187
7-methoxy-N-(1-phenylethyl)-6-piperidin-4-yloxyquinazolin-4-amine
CID 69197419
N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-[methyl(oxan-4-yl)amino]but-2-enamide
CID 54027399
3-[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxycyclohexyl]-1,1-dimethylurea
CID 59837969
(E)-N-[4-anilino-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[bis(2-methoxyethyl)amino]but-2-enamide
CID 69133751

Frequently Asked Questions

What is the IUPAC name of N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The IUPAC name of N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide (CID 66936910) is N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide.
What is the SMILES notation for N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The canonical SMILES for N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide is CCN(CC)CC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OC1CCCC1.
What is the InChIKey of N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The InChIKey is BIIBDUPFBLCZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-4-34(5-2)17-11-16-28(35)33-26-18-24-25(19-27(26)36-23-14-9-10-15-23)30-20-31-29(24)32-21(3)22-12-7-6-8-13-22/h6-8,11-13,16,18-21,23H,4-5,9-10,14-15,17H2,1-3H3,(H,33,35)(H,30,31,32).
What are the key properties of N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide has a molecular weight of 487.65 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide is sourced from PubChem (CID 66936910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).