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

C25H28ClF3N8O — CID 146625193

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
SMILESC=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C25H28ClF3N8O/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/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34)
InChIKeyPOSNTAVVBDCITN-UHFFFAOYSA-N
MW549.00 g/mol
LogP3.75
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

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 (PubChem CID 146625193) has the molecular formula C25H28ClF3N8O and a molecular weight of 549.00 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.

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
PubChem CID146625193
Molecular FormulaC25H28ClF3N8O
Molecular Weight549.00 g/mol
Exact Mass548.20
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
SMILESC=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C25H28ClF3N8O/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/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34)
InChIKeyPOSNTAVVBDCITN-UHFFFAOYSA-N
XLogP3.75
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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?
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 (CID 146625193) 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.
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?
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 is C=CC(=O)N1CCN(c2nc(NCCN(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-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is POSNTAVVBDCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N8O/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/h4-6,13-14H,1,7-12H2,2-3H3,(H2,30,33)(H,31,32,34).
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?
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 has a molecular weight of 549.00 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 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-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).