1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C27H29ClF6N8O3 — CID 146625192

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClF3N8O.C2HF3O2/c1-4-21(38)36-9-11-37(12-10-36)23-16-13-18(26)15(22-17(25(27,28)29)5-6-20(30)33-22)14-19(16)32-24(34-23)31-7-8-35(2)3;3-2(4,5)1(6)7/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34);(H,6,7)
InChIKeyKMTMSXPEMHJGDM-UHFFFAOYSA-N
MW663.02 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146625192) has the molecular formula C27H29ClF6N8O3 and a molecular weight of 663.02 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID146625192
Molecular FormulaC27H29ClF6N8O3
Molecular Weight663.02 g/mol
Exact Mass662.20
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClF3N8O.C2HF3O2/c1-4-21(38)36-9-11-37(12-10-36)23-16-13-18(26)15(22-17(25(27,28)29)5-6-20(30)33-22)14-19(16)32-24(34-23)31-7-8-35(2)3;3-2(4,5)1(6)7/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34);(H,6,7)
InChIKeyKMTMSXPEMHJGDM-UHFFFAOYSA-N
XLogP4.39
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.02
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 146625192) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is KMTMSXPEMHJGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N8O.C2HF3O2/c1-4-21(38)36-9-11-37(12-10-36)23-16-13-18(26)15(22-17(25(27,28)29)5-6-20(30)33-22)14-19(16)32-24(34-23)31-7-8-35(2)3;3-2(4,5)1(6)7/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34);(H,6,7).
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 663.02 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146625192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).