benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C26H26N6O2 — CID 68980902

IUPACbenzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCc1[nH]nc2ncnc(N3CC4(CCN(C(=O)OCc5ccccc5)CC4)c4ccccc43)c12
InChIInChI=1S/C26H26N6O2/c1-18-22-23(30-29-18)27-17-28-24(22)32-16-26(20-9-5-6-10-21(20)32)11-13-31(14-12-26)25(33)34-15-19-7-3-2-4-8-19/h2-10,17H,11-16H2,1H3,(H,27,28,29,30)
InChIKeyRJOPVTLVXMSSEY-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.48
Rot. Bonds3

About benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 68980902) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID68980902
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Namebenzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCc1[nH]nc2ncnc(N3CC4(CCN(C(=O)OCc5ccccc5)CC4)c4ccccc43)c12
InChIInChI=1S/C26H26N6O2/c1-18-22-23(30-29-18)27-17-28-24(22)32-16-26(20-9-5-6-10-21(20)32)11-13-31(14-12-26)25(33)34-15-19-7-3-2-4-8-19/h2-10,17H,11-16H2,1H3,(H,27,28,29,30)
InChIKeyRJOPVTLVXMSSEY-UHFFFAOYSA-N
XLogP4.48
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[[4-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70654958
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497800
3-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline
CID 135497878
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497879
(5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-N,N-dimethylmethanamine
CID 136118035
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
benzyl N-[[4-[3-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70690710
benzyl N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395360
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340
3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 162691596
6-[[4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]-1,4-dihydro-3,1-benzoxazin-2-one
CID 24750564

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 68980902) is benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is Cc1[nH]nc2ncnc(N3CC4(CCN(C(=O)OCc5ccccc5)CC4)c4ccccc43)c12.
What is the InChIKey of benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is RJOPVTLVXMSSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-18-22-23(30-29-18)27-17-28-24(22)32-16-26(20-9-5-6-10-21(20)32)11-13-31(14-12-26)25(33)34-15-19-7-3-2-4-8-19/h2-10,17H,11-16H2,1H3,(H,27,28,29,30).
What are the key properties of benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 68980902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).