N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)

C119H104Br2F2N26O7 — CID 160534373

IUPACN-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)
SMILESC#Cc1ccc2nc(Nc3cc(OC4CCOC4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OC3CCOC3)c2)cn1.Cn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OC3CNC3)c2)cn1.Fc1cccc(Nc2ncc3cc(C#Cc4ccccn4)c(OC4CCNCC4)cc3n2)c1.Fc1cccc(Nc2ncc3cc(C#Cc4ccccn4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/2C26H22FN5O.C24H21N5O2.C22H20BrN5O2.C21H19BrN6O/c2*27-20-4-3-6-22(15-20)31-26-30-17-19-14-18(7-8-21-5-1-2-11-29-21)25(16-24(19)32-26)33-23-9-12-28-13-10-23;1-3-16-4-5-23-18(8-16)12-25-24(28-23)27-20-9-17(19-13-26-29(2)14-19)10-22(11-20)31-21-6-7-30-15-21;1-28-12-16(11-25-28)14-7-18(9-20(8-14)30-19-4-5-29-13-19)26-22-24-10-15-6-17(23)2-3-21(15)27-22;1-28-12-15(9-25-28)13-5-17(7-18(6-13)29-19-10-23-11-19)26-21-24-8-14-4-16(22)2-3-20(14)27-21/h2*1-6,11,14-17,23,28H,9-10,12-13H2,(H,30,31,32);1,4-5,8-14,21H,6-7,15H2,2H3,(H,25,27,28);2-3,6-12,19H,4-5,13H2,1H3,(H,24,26,27);2-9,12,19,23H,10-11H2,1H3,(H,24,26,27)
InChIKeyQVYONZXDFCBZRK-UHFFFAOYSA-N
MW2208.12 g/mol
LogP21.39
Rot. Bonds23

About N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)

N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine) (PubChem CID 160534373) has the molecular formula C119H104Br2F2N26O7 and a molecular weight of 2208.12 g/mol. Its IUPAC name is N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine).

Molecular Properties

Compound NameN-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)
PubChem CID160534373
Molecular FormulaC119H104Br2F2N26O7
Molecular Weight2208.12 g/mol
Exact Mass2204.69
IUPAC NameN-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)
SMILESC#Cc1ccc2nc(Nc3cc(OC4CCOC4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OC3CCOC3)c2)cn1.Cn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OC3CNC3)c2)cn1.Fc1cccc(Nc2ncc3cc(C#Cc4ccccn4)c(OC4CCNCC4)cc3n2)c1.Fc1cccc(Nc2ncc3cc(C#Cc4ccccn4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/2C26H22FN5O.C24H21N5O2.C22H20BrN5O2.C21H19BrN6O/c2*27-20-4-3-6-22(15-20)31-26-30-17-19-14-18(7-8-21-5-1-2-11-29-21)25(16-24(19)32-26)33-23-9-12-28-13-10-23;1-3-16-4-5-23-18(8-16)12-25-24(28-23)27-20-9-17(19-13-26-29(2)14-19)10-22(11-20)31-21-6-7-30-15-21;1-28-12-16(11-25-28)14-7-18(9-20(8-14)30-19-4-5-29-13-19)26-22-24-10-15-6-17(23)2-3-21(15)27-22;1-28-12-15(9-25-28)13-5-17(7-18(6-13)29-19-10-23-11-19)26-21-24-8-14-4-16(22)2-3-20(14)27-21/h2*1-6,11,14-17,23,28H,9-10,12-13H2,(H,30,31,32);1,4-5,8-14,21H,6-7,15H2,2H3,(H,25,27,28);2-3,6-12,19H,4-5,13H2,1H3,(H,24,26,27);2-9,12,19,23H,10-11H2,1H3,(H,24,26,27)
InChIKeyQVYONZXDFCBZRK-UHFFFAOYSA-N
XLogP21.39
TPSA368.99 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002208.12
LogP ≤ 521.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)?
The IUPAC name of N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine) (CID 160534373) is N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine).
What is the SMILES notation for N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)?
The canonical SMILES for N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine) is C#Cc1ccc2nc(Nc3cc(OC4CCOC4)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OC3CCOC3)c2)cn1.Cn1cc(-c2cc(Nc3ncc4cc(Br)ccc4n3)cc(OC3CNC3)c2)cn1.Fc1cccc(Nc2ncc3cc(C#Cc4ccccn4)c(OC4CCNCC4)cc3n2)c1.Fc1cccc(Nc2ncc3cc(C#Cc4ccccn4)c(OC4CCNCC4)cc3n2)c1.
What is the InChIKey of N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)?
The InChIKey is QVYONZXDFCBZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22FN5O.C24H21N5O2.C22H20BrN5O2.C21H19BrN6O/c2*27-20-4-3-6-22(15-20)31-26-30-17-19-14-18(7-8-21-5-1-2-11-29-21)25(16-24(19)32-26)33-23-9-12-28-13-10-23;1-3-16-4-5-23-18(8-16)12-25-24(28-23)27-20-9-17(19-13-26-29(2)14-19)10-22(11-20)31-21-6-7-30-15-21;1-28-12-16(11-25-28)14-7-18(9-20(8-14)30-19-4-5-29-13-19)26-22-24-10-15-6-17(23)2-3-21(15)27-22;1-28-12-15(9-25-28)13-5-17(7-18(6-13)29-19-10-23-11-19)26-21-24-8-14-4-16(22)2-3-20(14)27-21/h2*1-6,11,14-17,23,28H,9-10,12-13H2,(H,30,31,32);1,4-5,8-14,21H,6-7,15H2,2H3,(H,25,27,28);2-3,6-12,19H,4-5,13H2,1H3,(H,24,26,27);2-9,12,19,23H,10-11H2,1H3,(H,24,26,27).
What are the key properties of N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine)?
N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine) has a molecular weight of 2208.12 g/mol, XLogP of 21.39, 23 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azetidin-3-yloxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-bromoquinazolin-2-amine;6-bromo-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;6-ethynyl-N-[3-(1-methylpyrazol-4-yl)-5-(oxolan-3-yloxy)phenyl]quinazolin-2-amine;bis(N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-(2-pyridin-2-ylethynyl)quinazolin-2-amine) is sourced from PubChem (CID 160534373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).