1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid

C45H43Cl2F6N11O3 — CID 161460360

IUPAC1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(CC(F)(F)F)c(N)n4)c(Cl)cc23)CC1.C=CC(=O)O.Nc1nc(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)ccc1CC(F)(F)F
InChIInChI=1S/C22H20ClF3N6O.C20H19ClF3N5.C3H4O2/c1-2-19(33)31-5-7-32(8-6-31)21-15-9-16(23)14(10-18(15)28-12-29-21)17-4-3-13(20(27)30-17)11-22(24,25)26;21-15-8-14-17(26-11-27-19(14)29-6-2-1-3-7-29)9-13(15)16-5-4-12(18(25)28-16)10-20(22,23)24;1-2-3(4)5/h2-4,9-10,12H,1,5-8,11H2,(H2,27,30);4-5,8-9,11H,1-3,6-7,10H2,(H2,25,28);2H,1H2,(H,4,5)
InChIKeyWBSFZMJQQMMGQS-UHFFFAOYSA-N
MW970.81 g/mol
LogP9.15
Rot. Bonds8

About 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid

1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid (PubChem CID 161460360) has the molecular formula C45H43Cl2F6N11O3 and a molecular weight of 970.81 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid.

Molecular Properties

Compound Name1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid
PubChem CID161460360
Molecular FormulaC45H43Cl2F6N11O3
Molecular Weight970.81 g/mol
Exact Mass969.28
IUPAC Name1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(CC(F)(F)F)c(N)n4)c(Cl)cc23)CC1.C=CC(=O)O.Nc1nc(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)ccc1CC(F)(F)F
InChIInChI=1S/C22H20ClF3N6O.C20H19ClF3N5.C3H4O2/c1-2-19(33)31-5-7-32(8-6-31)21-15-9-16(23)14(10-18(15)28-12-29-21)17-4-3-13(20(27)30-17)11-22(24,25)26;21-15-8-14-17(26-11-27-19(14)29-6-2-1-3-7-29)9-13(15)16-5-4-12(18(25)28-16)10-20(22,23)24;1-2-3(4)5/h2-4,9-10,12H,1,5-8,11H2,(H2,27,30);4-5,8-9,11H,1-3,6-7,10H2,(H2,25,28);2H,1H2,(H,4,5)
InChIKeyWBSFZMJQQMMGQS-UHFFFAOYSA-N
XLogP9.15
TPSA193.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.81
LogP ≤ 59.15
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-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid with MolForge

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Related Compounds

US11236068, Example 54
CID 146624813
US11236068, Example 8
CID 146624818
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
US11236068, Example 9
CID 146624925
US11236068, Example 30
CID 146624926

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid?
The IUPAC name of 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid (CID 161460360) is 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid.
What is the SMILES notation for 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid?
The canonical SMILES for 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(CC(F)(F)F)c(N)n4)c(Cl)cc23)CC1.C=CC(=O)O.Nc1nc(-c2cc3ncnc(N4CCCCC4)c3cc2Cl)ccc1CC(F)(F)F.
What is the InChIKey of 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid?
The InChIKey is WBSFZMJQQMMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O.C20H19ClF3N5.C3H4O2/c1-2-19(33)31-5-7-32(8-6-31)21-15-9-16(23)14(10-18(15)28-12-29-21)17-4-3-13(20(27)30-17)11-22(24,25)26;21-15-8-14-17(26-11-27-19(14)29-6-2-1-3-7-29)9-13(15)16-5-4-12(18(25)28-16)10-20(22,23)24;1-2-3(4)5/h2-4,9-10,12H,1,5-8,11H2,(H2,27,30);4-5,8-9,11H,1-3,6-7,10H2,(H2,25,28);2H,1H2,(H,4,5).
What are the key properties of 1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid?
1-[4-[7-[6-amino-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid has a molecular weight of 970.81 g/mol, XLogP of 9.15, 8 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-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-3-(2,2,2-trifluoroethyl)pyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 161460360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).