1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

C47H41Cl2F12N11O3 — CID 157449850

IUPAC1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2nc(C(F)(F)F)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(N)nc(-c2cc3nc(C(F)(F)F)nc(N4CCCCC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C23H19ClF6N6O.C21H18ClF6N5.C3H4O2/c1-3-17(37)35-4-6-36(7-5-35)20-13-9-14(24)12(10-15(13)32-21(34-20)23(28,29)30)19-18(22(25,26)27)11(2)8-16(31)33-19;1-10-7-15(29)31-17(16(10)20(23,24)25)11-9-14-12(8-13(11)22)18(33-5-3-2-4-6-33)32-19(30-14)21(26,27)28;1-2-3(4)5/h3,8-10H,1,4-7H2,2H3,(H2,31,33);7-9H,2-6H2,1H3,(H2,29,31);2H,1H2,(H,4,5)
InChIKeyBSRBPTZDUXDDHP-UHFFFAOYSA-N
MW1106.80 g/mol
LogP11.63
Rot. Bonds6

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (PubChem CID 157449850) has the molecular formula C47H41Cl2F12N11O3 and a molecular weight of 1106.80 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
PubChem CID157449850
Molecular FormulaC47H41Cl2F12N11O3
Molecular Weight1106.80 g/mol
Exact Mass1105.26
IUPAC Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2nc(C(F)(F)F)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(N)nc(-c2cc3nc(C(F)(F)F)nc(N4CCCCC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C23H19ClF6N6O.C21H18ClF6N5.C3H4O2/c1-3-17(37)35-4-6-36(7-5-35)20-13-9-14(24)12(10-15(13)32-21(34-20)23(28,29)30)19-18(22(25,26)27)11(2)8-16(31)33-19;1-10-7-15(29)31-17(16(10)20(23,24)25)11-9-14-12(8-13(11)22)18(33-5-3-2-4-6-33)32-19(30-14)21(26,27)28;1-2-3(4)5/h3,8-10H,1,4-7H2,2H3,(H2,31,33);7-9H,2-6H2,1H3,(H2,29,31);2H,1H2,(H,4,5)
InChIKeyBSRBPTZDUXDDHP-UHFFFAOYSA-N
XLogP11.63
TPSA193.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.80
LogP ≤ 511.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid 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 22
CID 146624876
US11236068, Example 85
CID 146624877
US11236068, Example 25
CID 146624921
US11236068, Example 9
CID 146624925

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (CID 157449850) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.
What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2nc(C(F)(F)F)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)O.Cc1cc(N)nc(-c2cc3nc(C(F)(F)F)nc(N4CCCCC4)c3cc2Cl)c1C(F)(F)F.
What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
The InChIKey is BSRBPTZDUXDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N6O.C21H18ClF6N5.C3H4O2/c1-3-17(37)35-4-6-36(7-5-35)20-13-9-14(24)12(10-15(13)32-21(34-20)23(28,29)30)19-18(22(25,26)27)11(2)8-16(31)33-19;1-10-7-15(29)31-17(16(10)20(23,24)25)11-9-14-12(8-13(11)22)18(33-5-3-2-4-6-33)32-19(30-14)21(26,27)28;1-2-3(4)5/h3,8-10H,1,4-7H2,2H3,(H2,31,33);7-9H,2-6H2,1H3,(H2,29,31);2H,1H2,(H,4,5).
What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid has a molecular weight of 1106.80 g/mol, XLogP of 11.63, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-chloro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 157449850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).