tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate

C27H34N8O2 — CID 58315416

IUPACtert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N8O2/c1-18-17-33(11-12-34(18)26(36)37-27(2,3)4)21-9-10-23(29-16-21)31-25-30-15-19-13-22(14-28)35(24(19)32-25)20-7-5-6-8-20/h9-10,13,15-16,18,20H,5-8,11-12,17H2,1-4H3,(H,29,30,31,32)
InChIKeyGRQQLJUAKDTHQM-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 58315416) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID58315416
Molecular FormulaC27H34N8O2
Molecular Weight502.62 g/mol
Exact Mass502.28
IUPAC Nametert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N8O2/c1-18-17-33(11-12-34(18)26(36)37-27(2,3)4)21-9-10-23(29-16-21)31-25-30-15-19-13-22(14-28)35(24(19)32-25)20-7-5-6-8-20/h9-10,13,15-16,18,20H,5-8,11-12,17H2,1-4H3,(H,29,30,31,32)
InChIKeyGRQQLJUAKDTHQM-UHFFFAOYSA-N
XLogP5.00
TPSA112.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 22329866
tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 156789713
7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175223981
8-cyclopentyl-2-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 167163071
tert-butyl 4-[6-[(6-carbamoyl-7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58015793
tert-butyl 4-[6-[(8-cyclopentyl-6-(124I)iodo-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 45113527
tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate
CID 76745544
7-cyclopentyl-2-[[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764115
tert-butyl (2S)-4-(6-chloro-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate
CID 123885365
7-cyclopentyl-2-[[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 154034424
2-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 146244200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 58315416) is tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ccc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GRQQLJUAKDTHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-18-17-33(11-12-34(18)26(36)37-27(2,3)4)21-9-10-23(29-16-21)31-25-30-15-19-13-22(14-28)35(24(19)32-25)20-7-5-6-8-20/h9-10,13,15-16,18,20H,5-8,11-12,17H2,1-4H3,(H,29,30,31,32).
What are the key properties of tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(6-cyano-7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58315416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).