7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine

C96H116ClN25O7 — CID 161154693

IUPAC7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCN(C)CC4)c4ncccc34)nc12.CN1CCN(CCCl)CC1.CN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)O)c4n3)c3cccnc32)CC1.CO[C@H]1CC[C@@H]1N
InChIInChI=1S/C31H36N8O2.C29H32N8O2.C24H22N6O2.C7H15ClN2.C5H11NO/c1-4-41-31(40)25-20-33-39-28(36(3)21-23-9-6-5-7-10-23)19-27(34-30(25)39)26-22-38(29-24(26)11-8-12-32-29)18-17-37-15-13-35(2)14-16-37;1-33-11-13-35(14-12-33)15-16-36-20-24(22-9-6-10-30-27(22)36)25-17-26(34(2)19-21-7-4-3-5-8-21)37-28(32-25)23(18-31-37)29(38)39;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-9-4-6-10(3-2-8)7-5-9;1-7-5-3-2-4(5)6/h5-12,19-20,22H,4,13-18,21H2,1-3H3;3-10,17-18,20H,11-16,19H2,1-2H3,(H,38,39);4-14H,3,15H2,1-2H3,(H,25,26);2-7H2,1H3;4-5H,2-3,6H2,1H3/t;;;;4-,5-/m....0/s1
InChIKeyUPDJHQVPGRJQOT-ZTFWJBTHSA-N
MW1767.60 g/mol
LogP11.82
Rot. Bonds26

About 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine

7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine (PubChem CID 161154693) has the molecular formula C96H116ClN25O7 and a molecular weight of 1767.60 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine
PubChem CID161154693
Molecular FormulaC96H116ClN25O7
Molecular Weight1767.60 g/mol
Exact Mass1765.92
IUPAC Name7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCN(C)CC4)c4ncccc34)nc12.CN1CCN(CCCl)CC1.CN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)O)c4n3)c3cccnc32)CC1.CO[C@H]1CC[C@@H]1N
InChIInChI=1S/C31H36N8O2.C29H32N8O2.C24H22N6O2.C7H15ClN2.C5H11NO/c1-4-41-31(40)25-20-33-39-28(36(3)21-23-9-6-5-7-10-23)19-27(34-30(25)39)26-22-38(29-24(26)11-8-12-32-29)18-17-37-15-13-35(2)14-16-37;1-33-11-13-35(14-12-33)15-16-36-20-24(22-9-6-10-30-27(22)36)25-17-26(34(2)19-21-7-4-3-5-8-21)37-28(32-25)23(18-31-37)29(38)39;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-9-4-6-10(3-2-8)7-5-9;1-7-5-3-2-4(5)6/h5-12,19-20,22H,4,13-18,21H2,1-3H3;3-10,17-18,20H,11-16,19H2,1-2H3,(H,38,39);4-14H,3,15H2,1-2H3,(H,25,26);2-7H2,1H3;4-5H,2-3,6H2,1H3/t;;;;4-,5-/m....0/s1
InChIKeyUPDJHQVPGRJQOT-ZTFWJBTHSA-N
XLogP11.82
TPSA309.20 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.60
LogP ≤ 511.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine?
The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine (CID 161154693) is 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(CCN4CCN(C)CC4)c4ncccc34)nc12.CN1CCN(CCCl)CC1.CN1CCN(CCn2cc(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)O)c4n3)c3cccnc32)CC1.CO[C@H]1CC[C@@H]1N.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine?
The InChIKey is UPDJHQVPGRJQOT-ZTFWJBTHSA-N. The full InChI is InChI=1S/C31H36N8O2.C29H32N8O2.C24H22N6O2.C7H15ClN2.C5H11NO/c1-4-41-31(40)25-20-33-39-28(36(3)21-23-9-6-5-7-10-23)19-27(34-30(25)39)26-22-38(29-24(26)11-8-12-32-29)18-17-37-15-13-35(2)14-16-37;1-33-11-13-35(14-12-33)15-16-36-20-24(22-9-6-10-30-27(22)36)25-17-26(34(2)19-21-7-4-3-5-8-21)37-28(32-25)23(18-31-37)29(38)39;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;1-9-4-6-10(3-2-8)7-5-9;1-7-5-3-2-4(5)6/h5-12,19-20,22H,4,13-18,21H2,1-3H3;3-10,17-18,20H,11-16,19H2,1-2H3,(H,38,39);4-14H,3,15H2,1-2H3,(H,25,26);2-7H2,1H3;4-5H,2-3,6H2,1H3/t;;;;4-,5-/m....0/s1.
What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine?
7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine has a molecular weight of 1767.60 g/mol, XLogP of 11.82, 26 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(2-chloroethyl)-4-methylpiperazine;ethyl 7-[benzyl(methyl)amino]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;trans-(1S,2S)-2-methoxycyclobutan-1-amine is sourced from PubChem (CID 161154693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).