1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride

C45H42Cl3F6N11O2 — CID 159016908

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1C.CC1CCCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1
InChIInChI=1S/C22H20ClF3N6O.C20H19ClF3N5.C3H3ClO/c1-3-19(33)32-7-6-31(10-12(32)2)21-14-8-16(23)13(9-17(14)28-11-29-21)20-15(22(24,25)26)4-5-18(27)30-20;1-11-3-2-6-29(9-11)19-13-7-15(21)12(8-16(13)26-10-27-19)18-14(20(22,23)24)4-5-17(25)28-18;1-2-3(4)5/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H2,27,30);4-5,7-8,10-11H,2-3,6,9H2,1H3,(H2,25,28);2H,1H2
InChIKeyJTEYXZRKQFGWKY-UHFFFAOYSA-N
MW989.25 g/mol
LogP10.29
Rot. Bonds6

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride (PubChem CID 159016908) has the molecular formula C45H42Cl3F6N11O2 and a molecular weight of 989.25 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride
PubChem CID159016908
Molecular FormulaC45H42Cl3F6N11O2
Molecular Weight989.25 g/mol
Exact Mass987.25
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1C.CC1CCCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1
InChIInChI=1S/C22H20ClF3N6O.C20H19ClF3N5.C3H3ClO/c1-3-19(33)32-7-6-31(10-12(32)2)21-14-8-16(23)13(9-17(14)28-11-29-21)20-15(22(24,25)26)4-5-18(27)30-20;1-11-3-2-6-29(9-11)19-13-7-15(21)12(8-16(13)26-10-27-19)18-14(20(22,23)24)4-5-17(25)28-18;1-2-3(4)5/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H2,27,30);4-5,7-8,10-11H,2-3,6,9H2,1H3,(H2,25,28);2H,1H2
InChIKeyJTEYXZRKQFGWKY-UHFFFAOYSA-N
XLogP10.29
TPSA173.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.25
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride with MolForge

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Related Compounds

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
US11236068, Example 41
CID 146624849
US11236068, Example 51
CID 146624852
US11236068, Example 23
CID 146624864
US11236068, Example 22
CID 146624876
US11236068, Example 50
CID 146624900
US11236068, Example 25
CID 146624921

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride (CID 159016908) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1C.CC1CCCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)C1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride?
The InChIKey is JTEYXZRKQFGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O.C20H19ClF3N5.C3H3ClO/c1-3-19(33)32-7-6-31(10-12(32)2)21-14-8-16(23)13(9-17(14)28-11-29-21)20-15(22(24,25)26)4-5-18(27)30-20;1-11-3-2-6-29(9-11)19-13-7-15(21)12(8-16(13)26-10-27-19)18-14(20(22,23)24)4-5-17(25)28-18;1-2-3(4)5/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H2,27,30);4-5,7-8,10-11H,2-3,6,9H2,1H3,(H2,25,28);2H,1H2.
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride has a molecular weight of 989.25 g/mol, XLogP of 10.29, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-(3-methylpiperidin-1-yl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoyl chloride is sourced from PubChem (CID 159016908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).