tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H38N8O3 — CID 67354206

IUPACtert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C28H38N8O3/c1-28(2,3)39-27(38)35-14-12-34(13-15-35)21-10-11-23(29-18-21)31-26-30-17-19-16-22(25(37)33(4)5)36(24(19)32-26)20-8-6-7-9-20/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32)
InChIKeyZCVCEBXWRPIXKX-UHFFFAOYSA-N
MW534.67 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 67354206) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID67354206
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Nametert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C28H38N8O3/c1-28(2,3)39-27(38)35-14-12-34(13-15-35)21-10-11-23(29-18-21)31-26-30-17-19-16-22(25(37)33(4)5)36(24(19)32-26)20-8-6-7-9-20/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32)
InChIKeyZCVCEBXWRPIXKX-UHFFFAOYSA-N
XLogP4.44
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Ribociclib
CID 44631912
Trilaciclib
CID 68029831
Lerociclib
CID 86269224
Trilaciclib dihydrochloride
CID 124081865
Ribociclib Succinate
CID 57334219
7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 70116605
Spiro[cyclohexane-1,9'(6'H)-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one, 7',8'-dihydro-2'-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
CID 89798202
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl](6-{[2-(Pyridin-3-Yl)ethyl]amino}pyrazin-2-Yl)methanone
CID 53488414
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 67354206) is tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZCVCEBXWRPIXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-28(2,3)39-27(38)35-14-12-34(13-15-35)21-10-11-23(29-18-21)31-26-30-17-19-16-22(25(37)33(4)5)36(24(19)32-26)20-8-6-7-9-20/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32).
What are the key properties of tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 534.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67354206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).