1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid

C34H44N8O4 — CID 123926505

IUPAC1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C(C)(C)C)(C5)N4C(=O)O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H44N8O4/c1-32(2,3)34-13-12-23(42(34)31(45)46)15-33(19-34)16-27(43)40(20-33)24-10-11-26(35-18-24)37-30-36-17-21-14-25(29(44)39(4)5)41(28(21)38-30)22-8-6-7-9-22/h10-11,14,17-18,22-23H,6-9,12-13,15-16,19-20H2,1-5H3,(H,45,46)(H,35,36,37,38)
InChIKeyUMXCWVLMECYGFQ-UHFFFAOYSA-N
MW628.78 g/mol
LogP5.83
Rot. Bonds5

About 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid

1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid (PubChem CID 123926505) has the molecular formula C34H44N8O4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
PubChem CID123926505
Molecular FormulaC34H44N8O4
Molecular Weight628.78 g/mol
Exact Mass628.35
IUPAC Name1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C(C)(C)C)(C5)N4C(=O)O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H44N8O4/c1-32(2,3)34-13-12-23(42(34)31(45)46)15-33(19-34)16-27(43)40(20-33)24-10-11-26(35-18-24)37-30-36-17-21-14-25(29(44)39(4)5)41(28(21)38-30)22-8-6-7-9-22/h10-11,14,17-18,22-23H,6-9,12-13,15-16,19-20H2,1-5H3,(H,45,46)(H,35,36,37,38)
InChIKeyUMXCWVLMECYGFQ-UHFFFAOYSA-N
XLogP5.83
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid with MolForge

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Related Compounds

Ribociclib
CID 44631912
Lerociclib
CID 86269224
Ribociclib Succinate
CID 57334219
7-Cyclopentyl-2-({1-Methyl-5-[(4-Methylpiperazin-1-Yl)carbonyl]-1h-Pyrrol-3-Yl}amino)-7h-Pyrrolo[2,3-D]pyrimidine-6-Carboxamide
CID 57383477
Pyrrolo[2,3-d]pyrimidine derivative 9
CID 44818950
Pyrrolo[2,3-d]pyrimidine derivative 10
CID 53378895
N-ethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137634895
N-ethyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137661938
8-Cyclopentyl-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 58299762
7-cyclopentyl-N-(2-methylphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634862
7-cycloheptyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379014
4-[[5-(3,3,4-Trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279754

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
The IUPAC name of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid (CID 123926505) is 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
The canonical SMILES for 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C(C)(C)C)(C5)N4C(=O)O)cn3)nc2n1C1CCCC1.
What is the InChIKey of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
The InChIKey is UMXCWVLMECYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O4/c1-32(2,3)34-13-12-23(42(34)31(45)46)15-33(19-34)16-27(43)40(20-33)24-10-11-26(35-18-24)37-30-36-17-21-14-25(29(44)39(4)5)41(28(21)38-30)22-8-6-7-9-22/h10-11,14,17-18,22-23H,6-9,12-13,15-16,19-20H2,1-5H3,(H,45,46)(H,35,36,37,38).
What are the key properties of 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid?
1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid has a molecular weight of 628.78 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylic acid is sourced from PubChem (CID 123926505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).