1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one

C31H34F3N5O3 — CID 91114648

IUPAC1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCC(F)(F)F)CC3)nc(N)c2cc1OC
InChIInChI=1S/C31H34F3N5O3/c1-29(25-10-7-15-36-25,28-37-22-19-24(42-3)23(41-2)18-21(22)27(35)38-28)30(20-8-5-4-6-9-20)13-16-39(17-14-30)26(40)11-12-31(32,33)34/h4-10,15,18-19,36H,11-14,16-17H2,1-3H3,(H2,35,37,38)
InChIKeyXWTCRLQVQIXESG-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.77
Rot. Bonds8

About 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 91114648) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID91114648
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Name1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCC(F)(F)F)CC3)nc(N)c2cc1OC
InChIInChI=1S/C31H34F3N5O3/c1-29(25-10-7-15-36-25,28-37-22-19-24(42-3)23(41-2)18-21(22)27(35)38-28)30(20-8-5-4-6-9-20)13-16-39(17-14-30)26(40)11-12-31(32,33)34/h4-10,15,18-19,36H,11-14,16-17H2,1-3H3,(H2,35,37,38)
InChIKeyXWTCRLQVQIXESG-UHFFFAOYSA-N
XLogP5.77
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
6,7-dimethoxy-N-(3-(trifluoromethyl)phenyl)quinazolin-4-amine
CID 5328202
Indoline derivative 10
CID 86281829
Buquineran
CID 71953
1-Piperazinecarboxamide, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-phenyl-
CID 3061443
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049
N-(1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330185
PDGF Receptor Tyrosine Kinase Inhibitor III
CID 10907042
3-((1-(6,7-Dimethoxy-4-quinazolinyl)-4-piperidinyl)methyl)-3,4-dihydro-2(1H)-quinazolinone
CID 14668434
2-(1H-imidazol-1-yl)-8,9-dimethoxybenzo[c]-2,7-naphthyridin-4-amine
CID 44236916
Benzo[c][2,7]naphthyridine, 21
CID 44236918

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 91114648) is 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one is COc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CCC(F)(F)F)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is XWTCRLQVQIXESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-29(25-10-7-15-36-25,28-37-22-19-24(42-3)23(41-2)18-21(22)27(35)38-28)30(20-8-5-4-6-9-20)13-16-39(17-14-30)26(40)11-12-31(32,33)34/h4-10,15,18-19,36H,11-14,16-17H2,1-3H3,(H2,35,37,38).
What are the key properties of 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 581.64 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 91114648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).