N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C104H96N24O5S2 — CID 161084483

IUPACN-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESC#Cc1cc2cnc(Nc3cccc(CN)c3)nc2cc1OCc1cccnc1.C#Cc1ccc2nc(Nc3cc(CN4CCOC(CO)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)cc2)cn1.c1cc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)cc2)ccn1
InChIInChI=1S/C28H27N7OS.C27H24N6OS.C26H26N6O2.C23H19N5O/c1-18-30-16-21(17-31-18)19-3-5-22(6-4-19)33-28-32-15-20-13-24(27-29-9-12-37-27)26(14-25(20)34-28)36-23-7-10-35(2)11-8-23;1-3-21(4-2-18(1)19-5-9-28-10-6-19)32-27-31-17-20-15-23(26-30-13-14-35-26)25(16-24(20)33-27)34-22-7-11-29-12-8-22;1-3-18-4-5-25-21(8-18)12-27-26(30-25)29-23-10-19(14-32-6-7-34-24(16-32)17-33)9-20(11-23)22-13-28-31(2)15-22;1-2-18-10-19-14-26-23(27-20-7-3-5-16(9-20)12-24)28-21(19)11-22(18)29-15-17-6-4-8-25-13-17/h3-6,9,12-17,23H,7-8,10-11H2,1-2H3,(H,32,33,34);1-6,9-10,13-17,22,29H,7-8,11-12H2,(H,31,32,33);1,4-5,8-13,15,24,33H,6-7,14,16-17H2,2H3,(H,27,29,30);1,3-11,13-14H,12,15,24H2,(H,26,27,28)
InChIKeyUGIBELUYSLVUJK-UHFFFAOYSA-N
MW1826.21 g/mol
LogP18.16
Rot. Bonds24

About N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 161084483) has the molecular formula C104H96N24O5S2 and a molecular weight of 1826.21 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID161084483
Molecular FormulaC104H96N24O5S2
Molecular Weight1826.21 g/mol
Exact Mass1824.74
IUPAC NameN-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESC#Cc1cc2cnc(Nc3cccc(CN)c3)nc2cc1OCc1cccnc1.C#Cc1ccc2nc(Nc3cc(CN4CCOC(CO)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)cc2)cn1.c1cc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)cc2)ccn1
InChIInChI=1S/C28H27N7OS.C27H24N6OS.C26H26N6O2.C23H19N5O/c1-18-30-16-21(17-31-18)19-3-5-22(6-4-19)33-28-32-15-20-13-24(27-29-9-12-37-27)26(14-25(20)34-28)36-23-7-10-35(2)11-8-23;1-3-21(4-2-18(1)19-5-9-28-10-6-19)32-27-31-17-20-15-23(26-30-13-14-35-26)25(16-24(20)33-27)34-22-7-11-29-12-8-22;1-3-18-4-5-25-21(8-18)12-27-26(30-25)29-23-10-19(14-32-6-7-34-24(16-32)17-33)9-20(11-23)22-13-28-31(2)15-22;1-2-18-10-19-14-26-23(27-20-7-3-5-16(9-20)12-24)28-21(19)11-22(18)29-15-17-6-4-8-25-13-17/h3-6,9,12-17,23H,7-8,10-11H2,1-2H3,(H,32,33,34);1-6,9-10,13-17,22,29H,7-8,11-12H2,(H,31,32,33);1,4-5,8-13,15,24,33H,6-7,14,16-17H2,2H3,(H,27,29,30);1,3-11,13-14H,12,15,24H2,(H,26,27,28)
InChIKeyUGIBELUYSLVUJK-UHFFFAOYSA-N
XLogP18.16
TPSA348.08 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001826.21
LogP ≤ 518.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 161084483) is N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is C#Cc1cc2cnc(Nc3cccc(CN)c3)nc2cc1OCc1cccnc1.C#Cc1ccc2nc(Nc3cc(CN4CCOC(CO)C4)cc(-c4cnn(C)c4)c3)ncc2c1.Cc1ncc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)cc2)cn1.c1cc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCNCC5)cc4n3)cc2)ccn1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is UGIBELUYSLVUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7OS.C27H24N6OS.C26H26N6O2.C23H19N5O/c1-18-30-16-21(17-31-18)19-3-5-22(6-4-19)33-28-32-15-20-13-24(27-29-9-12-37-27)26(14-25(20)34-28)36-23-7-10-35(2)11-8-23;1-3-21(4-2-18(1)19-5-9-28-10-6-19)32-27-31-17-20-15-23(26-30-13-14-35-26)25(16-24(20)33-27)34-22-7-11-29-12-8-22;1-3-18-4-5-25-21(8-18)12-27-26(30-25)29-23-10-19(14-32-6-7-34-24(16-32)17-33)9-20(11-23)22-13-28-31(2)15-22;1-2-18-10-19-14-26-23(27-20-7-3-5-16(9-20)12-24)28-21(19)11-22(18)29-15-17-6-4-8-25-13-17/h3-6,9,12-17,23H,7-8,10-11H2,1-2H3,(H,32,33,34);1-6,9-10,13-17,22,29H,7-8,11-12H2,(H,31,32,33);1,4-5,8-13,15,24,33H,6-7,14,16-17H2,2H3,(H,27,29,30);1,3-11,13-14H,12,15,24H2,(H,26,27,28).
What are the key properties of N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 1826.21 g/mol, XLogP of 18.16, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-6-ethynyl-7-(pyridin-3-ylmethoxy)quinazolin-2-amine;[4-[[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]methyl]morpholin-2-yl]methanol;7-(1-methylpiperidin-4-yl)oxy-N-[4-(2-methylpyrimidin-5-yl)phenyl]-6-(1,3-thiazol-2-yl)quinazolin-2-amine;7-piperidin-4-yloxy-N-(4-pyridin-4-ylphenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 161084483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).