ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C21H29N7O2 — CID 155280593

IUPACethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCC(NC)CC4)c3n2)cn1
InChIInChI=1S/C21H29N7O2/c1-3-30-19(29)14-28-13-18(11-24-28)25-21-23-10-16-8-9-27(20(16)26-21)12-15-4-6-17(22-2)7-5-15/h8-11,13,15,17,22H,3-7,12,14H2,1-2H3,(H,23,25,26)
InChIKeyDSMSAPOOACBJDJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.71
Rot. Bonds8

About ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280593) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280593
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Nameethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCC(NC)CC4)c3n2)cn1
InChIInChI=1S/C21H29N7O2/c1-3-30-19(29)14-28-13-18(11-24-28)25-21-23-10-16-8-9-27(20(16)26-21)12-15-4-6-17(22-2)7-5-15/h8-11,13,15,17,22H,3-7,12,14H2,1-2H3,(H,23,25,26)
InChIKeyDSMSAPOOACBJDJ-UHFFFAOYSA-N
XLogP2.71
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate with MolForge

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Related Compounds

7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166628757
Propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280498
isopropyl (S)-2-(4-((7-(4-fluoro-2-isopropylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)acetate
CID 155280519
Ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280558
2-[4-[[7-[(3,3-Difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280559
Ethyl 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280560
2-[4-[[7-[(2,2-Difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 155280561
Ethyl 2-[4-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 155280598
US10294229, Example 2
CID 124160547
US10961247, Ex. No. 17
CID 141725039
US10981911, Example 182
CID 135143116
ethyl 2-(4-((7-(2-(hydroxymethyl)butyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)acetate
CID 155272423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280593) is ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(Nc2ncc3ccn(CC4CCC(NC)CC4)c3n2)cn1.
What is the InChIKey of ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is DSMSAPOOACBJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-3-30-19(29)14-28-13-18(11-24-28)25-21-23-10-16-8-9-27(20(16)26-21)12-15-4-6-17(22-2)7-5-15/h8-11,13,15,17,22H,3-7,12,14H2,1-2H3,(H,23,25,26).
What are the key properties of ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 411.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[7-[[4-(methylamino)cyclohexyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).