1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C51H47ClF5N9O5 — CID 155266921

IUPAC1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(C56CCC(CC(Nc7cc8c(Nc9ccc(F)c(Cl)c9F)ncnc8cc7OC)C5)N6C(=O)C=C)c(C(F)(F)F)c4)ncnc3cc1OC)C2
InChIInChI=1S/C51H47ClF5N9O5/c1-5-44(67)65-28-8-9-29(65)18-31(17-28)71-43-20-33-39(22-42(43)70-4)59-24-60-48(33)63-26-7-10-34(35(16-26)51(55,56)57)50-14-13-30(66(50)45(68)6-2)15-27(23-50)62-40-19-32-38(21-41(40)69-3)58-25-61-49(32)64-37-12-11-36(53)46(52)47(37)54/h5-7,10-12,16,19-22,24-25,27-31,62H,1-2,8-9,13-15,17-18,23H2,3-4H3,(H,58,61,64)(H,59,60,63)
InChIKeySHXVGLKZJWBBRJ-UHFFFAOYSA-N
MW996.44 g/mol
LogP10.76
Rot. Bonds13

About 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 155266921) has the molecular formula C51H47ClF5N9O5 and a molecular weight of 996.44 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID155266921
Molecular FormulaC51H47ClF5N9O5
Molecular Weight996.44 g/mol
Exact Mass995.33
IUPAC Name1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(C56CCC(CC(Nc7cc8c(Nc9ccc(F)c(Cl)c9F)ncnc8cc7OC)C5)N6C(=O)C=C)c(C(F)(F)F)c4)ncnc3cc1OC)C2
InChIInChI=1S/C51H47ClF5N9O5/c1-5-44(67)65-28-8-9-29(65)18-31(17-28)71-43-20-33-39(22-42(43)70-4)59-24-60-48(33)63-26-7-10-34(35(16-26)51(55,56)57)50-14-13-30(66(50)45(68)6-2)15-27(23-50)62-40-19-32-38(21-41(40)69-3)58-25-61-49(32)64-37-12-11-36(53)46(52)47(37)54/h5-7,10-12,16,19-22,24-25,27-31,62H,1-2,8-9,13-15,17-18,23H2,3-4H3,(H,58,61,64)(H,59,60,63)
InChIKeySHXVGLKZJWBBRJ-UHFFFAOYSA-N
XLogP10.76
TPSA155.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.44
LogP ≤ 510.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 155266921) is 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(C56CCC(CC(Nc7cc8c(Nc9ccc(F)c(Cl)c9F)ncnc8cc7OC)C5)N6C(=O)C=C)c(C(F)(F)F)c4)ncnc3cc1OC)C2.
What is the InChIKey of 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is SHXVGLKZJWBBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47ClF5N9O5/c1-5-44(67)65-28-8-9-29(65)18-31(17-28)71-43-20-33-39(22-42(43)70-4)59-24-60-48(33)63-26-7-10-34(35(16-26)51(55,56)57)50-14-13-30(66(50)45(68)6-2)15-27(23-50)62-40-19-32-38(21-41(40)69-3)58-25-61-49(32)64-37-12-11-36(53)46(52)47(37)54/h5-7,10-12,16,19-22,24-25,27-31,62H,1-2,8-9,13-15,17-18,23H2,3-4H3,(H,58,61,64)(H,59,60,63).
What are the key properties of 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 996.44 g/mol, XLogP of 10.76, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-1-yl]-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 155266921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).