tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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 — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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 (PubChem CID 158962042) has the molecular formula C88H94BClN18O12 and a molecular weight of 1642.10 g/mol. Its IUPAC name is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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.

Molecular Properties

Compound Name	tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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
PubChem CID	158962042
Molecular Formula	C88H94BClN18O12
Molecular Weight	1642.10 g/mol
Exact Mass	1640.71
IUPAC Name	tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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
SMILES	CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(Cl)nc12
InChI	InChI=1S/C29H30N6O4.C24H22N6O2.C18H25BN2O4.C17H17ClN4O2/c1-6-38-27(36)21-16-31-35-24(33(5)17-19-11-8-7-9-12-19)15-23(32-26(21)35)22-18-34(28(37)39-29(2,3)4)25-20(22)13-10-14-30-25;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;1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-3-24-17(23)13-10-19-22-15(9-14(18)20-16(13)22)21(2)11-12-7-5-4-6-8-12/h7-16,18H,6,17H2,1-5H3;4-14H,3,15H2,1-2H3,(H,25,26);8-11H,1-7H3;4-10H,3,11H2,1-2H3
InChIKey	JMSXSFODYKETCV-UHFFFAOYSA-N
XLogP	15.74
TPSA	314.57 Å²
H-Bond Donors	1
H-Bond Acceptors	29
Rotatable Bonds	18
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.10
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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?

The IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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 (CID 158962042) is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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.

What is the SMILES notation for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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?

The canonical SMILES for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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 is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cccnc21.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C(=O)OC(C)(C)C)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(Cl)nc12.

What is the InChIKey of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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?

The InChIKey is JMSXSFODYKETCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4.C24H22N6O2.C18H25BN2O4.C17H17ClN4O2/c1-6-38-27(36)21-16-31-35-24(33(5)17-19-11-8-7-9-12-19)15-23(32-26(21)35)22-18-34(28(37)39-29(2,3)4)25-20(22)13-10-14-30-25;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;1-16(2,3)23-15(22)21-11-13(12-9-8-10-20-14(12)21)19-24-17(4,5)18(6,7)25-19;1-3-24-17(23)13-10-19-22-15(9-14(18)20-16(13)22)21(2)11-12-7-5-4-6-8-12/h7-16,18H,6,17H2,1-5H3;4-14H,3,15H2,1-2H3,(H,25,26);8-11H,1-7H3;4-10H,3,11H2,1-2H3.

What are the key properties of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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?

Where does this data come from?

All data for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]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 is sourced from PubChem (CID 158962042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).