tert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C33H39N7O4 — CID 142523541

IUPACtert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12
InChIInChI=1S/C24H22N6O2.C9H17NO2/c1-3-32-24(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(2,3)12-8(11)10-6-4-5-7-10/h4-14H,3,15H2,1-2H3,(H,25,26);4-7H2,1-3H3
InChIKeyJEDQFIUKFMGSCD-UHFFFAOYSA-N
MW597.72 g/mol
LogP6.10
Rot. Bonds6

About tert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142523541) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-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 Nametert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142523541
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12
InChIInChI=1S/C24H22N6O2.C9H17NO2/c1-3-32-24(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(2,3)12-8(11)10-6-4-5-7-10/h4-14H,3,15H2,1-2H3,(H,25,26);4-7H2,1-3H3
InChIKeyJEDQFIUKFMGSCD-UHFFFAOYSA-N
XLogP6.10
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl pyrrolidine-1-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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Related Compounds

Ethyl 5-amino-1-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
CID 1988334
ethyl 5-amino-1-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1H-pyrazole-4-carboxylate
CID 665736
tert-butyl 3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 138500293
N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146559232
N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560427
N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560428
N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560430
N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146569948
ethyl 5-amino-1-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1H-pyrazole-4-carboxylate
CID 665447
ethyl 5-amino-1-{5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1H-pyrazole-4-carboxylate
CID 3821850
1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]-1H-pyrazole-4-carboxylic acid (6-methyl-1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-amide
CID 117715174
US9533987, example 118
CID 135120957

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-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 pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142523541) is tert-butyl pyrrolidine-1-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 pyrrolidine-1-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 pyrrolidine-1-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)N1CCCC1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.
What is the InChIKey of tert-butyl pyrrolidine-1-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 JEDQFIUKFMGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2.C9H17NO2/c1-3-32-24(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(2,3)12-8(11)10-6-4-5-7-10/h4-14H,3,15H2,1-2H3,(H,25,26);4-7H2,1-3H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
tert-butyl pyrrolidine-1-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-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 142523541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).