3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one

C88H97Cl2N27O10 — CID 159307038

About 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one

3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one (PubChem CID 159307038) has the molecular formula C88H97Cl2N27O10 and a molecular weight of 1763.83 g/mol. Its IUPAC name is 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one.

Molecular Properties

• Compound Name: 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one
• PubChem CID: 159307038
• Molecular Formula: C88H97Cl2N27O10
• Molecular Weight: 1763.83 g/mol
• Exact Mass: 1761.73
• IUPAC Name: 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one
• SMILES: CNc1cc2nc3c(cnn13)NC(=O)NCCOc1cccc(c1)N2.COc1ccc(CN(C)c2cc(Cl)nc3c(N)cnn23)cc1.COc1ccc(CN(C)c2cc(Cl)nc3c(NC(=O)CCCOc4cccc(N)c4)cnn23)cc1.COc1ccc(CN(C)c2cc3nc4c(cnn24)NC(=O)NCCOc2cccc(c2)N3)cc1.NCCOc1cccc(N)c1
• InChI: InChI=1S/C25H27ClN6O3.C24H25N7O3.C16H17N7O2.C15H16ClN5O.C8H12N2O/c1-31(16-17-8-10-19(34-2)11-9-17)24-14-22(26)30-25-21(15-28-32(24)25)29-23(33)7-4-12-35-20-6-3-5-18(27)13-20;1-30(15-16-6-8-18(33-2)9-7-16)22-13-21-27-17-4-3-5-19(12-17)34-11-10-25-24(32)28-20-14-26-31(22)23(20)29-21;1-17-14-8-13-20-10-3-2-4-11(7-10)25-6-5-18-16(24)21-12-9-19-23(14)15(12)22-13;1-20(9-10-3-5-11(22-2)6-4-10)14-7-13(16)19-15-12(17)8-18-21(14)15;9-4-5-11-8-3-1-2-7(10)6-8/h3,5-6,8-11,13-15H,4,7,12,16,27H2,1-2H3,(H,29,33);3-9,12-14H,10-11,15H2,1-2H3,(H,27,29)(H2,25,28,32);2-4,7-9,17H,5-6H2,1H3,(H,20,22)(H2,18,21,24);3-8H,9,17H2,1-2H3;1-3,6H,4-5,9-10H2
• InChIKey: LCAWNWTZQWPWHQ-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 446.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.83
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one?

The IUPAC name of 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one (CID 159307038) is 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one.

What is the SMILES notation for 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one?

The canonical SMILES for 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one is CNc1cc2nc3c(cnn13)NC(=O)NCCOc1cccc(c1)N2.COc1ccc(CN(C)c2cc(Cl)nc3c(N)cnn23)cc1.COc1ccc(CN(C)c2cc(Cl)nc3c(NC(=O)CCCOc4cccc(N)c4)cnn23)cc1.COc1ccc(CN(C)c2cc3nc4c(cnn24)NC(=O)NCCOc2cccc(c2)N3)cc1.NCCOc1cccc(N)c1.

What is the InChIKey of 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one?

The InChIKey is LCAWNWTZQWPWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3.C24H25N7O3.C16H17N7O2.C15H16ClN5O.C8H12N2O/c1-31(16-17-8-10-19(34-2)11-9-17)24-14-22(26)30-25-21(15-28-32(24)25)29-23(33)7-4-12-35-20-6-3-5-18(27)13-20;1-30(15-16-6-8-18(33-2)9-7-16)22-13-21-27-17-4-3-5-19(12-17)34-11-10-25-24(32)28-20-14-26-31(22)23(20)29-21;1-17-14-8-13-20-10-3-2-4-11(7-10)25-6-5-18-16(24)21-12-9-19-23(14)15(12)22-13;1-20(9-10-3-5-11(22-2)6-4-10)14-7-13(16)19-15-12(17)8-18-21(14)15;9-4-5-11-8-3-1-2-7(10)6-8/h3,5-6,8-11,13-15H,4,7,12,16,27H2,1-2H3,(H,29,33);3-9,12-14H,10-11,15H2,1-2H3,(H,27,29)(H2,25,28,32);2-4,7-9,17H,5-6H2,1H3,(H,20,22)(H2,18,21,24);3-8H,9,17H2,1-2H3;1-3,6H,4-5,9-10H2.

What are the key properties of 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one?

3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one has a molecular weight of 1763.83 g/mol, XLogP of 13.28, 22 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethoxy)aniline;4-(3-aminophenoxy)-N-[5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]butanamide;5-chloro-7-N-[(4-methoxyphenyl)methyl]-7-N-methylpyrazolo[1,5-a]pyrimidine-3,7-diamine;18-[(4-methoxyphenyl)methyl-methylamino]-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one;18-(methylamino)-8-oxa-2,11,13,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-12-one is sourced from PubChem (CID 159307038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).