1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H29ClF3N7O2 — CID 146624829

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C26H29ClF3N7O2/c1-5-22(38)36-8-10-37(11-9-36)24-17-12-19(27)16(23-18(26(28,29)30)6-7-21(31)33-23)13-20(17)32-25(34-24)39-15(2)14-35(3)4/h5-7,12-13,15H,1,8-11,14H2,2-4H3,(H2,31,33)/t15-/m1/s1
InChIKeyLPVFWDFYJHTBJC-OAHLLOKOSA-N
MW564.01 g/mol
LogP4.11
Rot. Bonds7

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624829) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624829
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C26H29ClF3N7O2/c1-5-22(38)36-8-10-37(11-9-36)24-17-12-19(27)16(23-18(26(28,29)30)6-7-21(31)33-23)13-20(17)32-25(34-24)39-15(2)14-35(3)4/h5-7,12-13,15H,1,8-11,14H2,2-4H3,(H2,31,33)/t15-/m1/s1
InChIKeyLPVFWDFYJHTBJC-OAHLLOKOSA-N
XLogP4.11
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624829) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LPVFWDFYJHTBJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c1-5-22(38)36-8-10-37(11-9-36)24-17-12-19(27)16(23-18(26(28,29)30)6-7-21(31)33-23)13-20(17)32-25(34-24)39-15(2)14-35(3)4/h5-7,12-13,15H,1,8-11,14H2,2-4H3,(H2,31,33)/t15-/m1/s1.
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 564.01 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).