6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C74H73Cl6F3N12O9 — CID 157180770

IUPAC6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H29Cl2FN4O4.C25H23Cl2FN4O3.C22H21Cl2FN4O2/c1-27(2,3)38-26(35)34-14-5-6-15(34)10-16(9-14)37-22-11-17-20(12-21(22)36-4)31-13-32-25(17)33-19-8-7-18(28)23(29)24(19)30;1-3-22(33)32-13-4-5-14(32)9-15(8-13)35-21-10-16-19(11-20(21)34-2)29-12-30-25(16)31-18-7-6-17(26)23(27)24(18)28;1-30-18-9-17-14(8-19(18)31-13-6-11-2-3-12(7-13)28-11)22(27-10-26-17)29-16-5-4-15(23)20(24)21(16)25/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,31,32,33);3,6-7,10-15H,1,4-5,8-9H2,2H3,(H,29,30,31);4-5,8-13,28H,2-3,6-7H2,1H3,(H,26,27,29)/t14-,15+,16?;13-,14+,15?;11-,12+,13?
InChIKeyAONUCLSAEPKRBF-AXHPGSSPSA-N
MW1544.18 g/mol
LogP18.54
Rot. Bonds16

About 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 157180770) has the molecular formula C74H73Cl6F3N12O9 and a molecular weight of 1544.18 g/mol. Its IUPAC name is 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID157180770
Molecular FormulaC74H73Cl6F3N12O9
Molecular Weight1544.18 g/mol
Exact Mass1540.37
IUPAC Name6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H29Cl2FN4O4.C25H23Cl2FN4O3.C22H21Cl2FN4O2/c1-27(2,3)38-26(35)34-14-5-6-15(34)10-16(9-14)37-22-11-17-20(12-21(22)36-4)31-13-32-25(17)33-19-8-7-18(28)23(29)24(19)30;1-3-22(33)32-13-4-5-14(32)9-15(8-13)35-21-10-16-19(11-20(21)34-2)29-12-30-25(16)31-18-7-6-17(26)23(27)24(18)28;1-30-18-9-17-14(8-19(18)31-13-6-11-2-3-12(7-13)28-11)22(27-10-26-17)29-16-5-4-15(23)20(24)21(16)25/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,31,32,33);3,6-7,10-15H,1,4-5,8-9H2,2H3,(H,29,30,31);4-5,8-13,28H,2-3,6-7H2,1H3,(H,26,27,29)/t14-,15+,16?;13-,14+,15?;11-,12+,13?
InChIKeyAONUCLSAEPKRBF-AXHPGSSPSA-N
XLogP18.54
TPSA230.69 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.18
LogP ≤ 518.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

Poziotinib
CID 25127713
[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 168283079
(Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 25124393
(E)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 25124394
(Z)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124395
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
N-[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxoprop-1-en-2-yl]acetamide
CID 25124727
(E)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404843
methyl (Z)-4-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoate
CID 59404868
Poziotinib hydrochloride
CID 54767257
1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155004262
1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155266923

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 157180770) is 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is AONUCLSAEPKRBF-AXHPGSSPSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O4.C25H23Cl2FN4O3.C22H21Cl2FN4O2/c1-27(2,3)38-26(35)34-14-5-6-15(34)10-16(9-14)37-22-11-17-20(12-21(22)36-4)31-13-32-25(17)33-19-8-7-18(28)23(29)24(19)30;1-3-22(33)32-13-4-5-14(32)9-15(8-13)35-21-10-16-19(11-20(21)34-2)29-12-30-25(16)31-18-7-6-17(26)23(27)24(18)28;1-30-18-9-17-14(8-19(18)31-13-6-11-2-3-12(7-13)28-11)22(27-10-26-17)29-16-5-4-15(23)20(24)21(16)25/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,31,32,33);3,6-7,10-15H,1,4-5,8-9H2,2H3,(H,29,30,31);4-5,8-13,28H,2-3,6-7H2,1H3,(H,26,27,29)/t14-,15+,16?;13-,14+,15?;11-,12+,13?.
What are the key properties of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 1544.18 g/mol, XLogP of 18.54, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 157180770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).