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-[(2S)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C52H58Cl2F6N14O4 — CID 158548576

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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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.C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/2C26H29ClF3N7O2/c2*1-5-22(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/h2*5-7,12-13,15H,1,8-11,14H2,2-4H3,(H2,31,33)/t2*15-/m10/s1
InChIKeyHPKXTCGJXQJTQO-ZWZQDMJTSA-N
MW1128.02 g/mol
LogP8.22
Rot. Bonds14

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-[(2S)-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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158548576) has the molecular formula C52H58Cl2F6N14O4 and a molecular weight of 1128.02 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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID158548576
Molecular FormulaC52H58Cl2F6N14O4
Molecular Weight1128.02 g/mol
Exact Mass1126.40
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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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.C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/2C26H29ClF3N7O2/c2*1-5-22(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/h2*5-7,12-13,15H,1,8-11,14H2,2-4H3,(H2,31,33)/t2*15-/m10/s1
InChIKeyHPKXTCGJXQJTQO-ZWZQDMJTSA-N
XLogP8.22
TPSA201.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.02
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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

Related Compounds

Divarasib
CID 146624881
N-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
CID 134132556
N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 134139297
N-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]acetamide
CID 134147004
N-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 134147709
1-[2-[2-[2-[4-[3-[6-Chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl]urea
CID 134155307
US11236068, Example 54
CID 146624813
US11236068, Example 76
CID 146624816
US11236068, Example 8
CID 146624818
US11236068, Example 79a
CID 146624829
US11236068, Example 19
CID 146624830
US11236068, Example 46b
CID 146624832

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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158548576) 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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-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.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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HPKXTCGJXQJTQO-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C26H29ClF3N7O2/c2*1-5-22(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/h2*5-7,12-13,15H,1,8-11,14H2,2-4H3,(H2,31,33)/t2*15-/m10/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-[(2S)-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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1128.02 g/mol, XLogP of 8.22, 14 rotatable bonds, 2 hydrogen bond donors, and 16 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;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158548576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).