tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate

C27H34N4O4 — CID 147698557

IUPACtert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
SMILESCOc1ccc(C)c(C(=O)c2c[nH]c3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)c1
InChIInChI=1S/C27H34N4O4/c1-16-6-11-19(34-5)13-20(16)24(33)21-14-28-25-23(21)26(30-15-29-25)31-18-9-7-17(8-10-18)12-22(32)35-27(2,3)4/h6,11,13-15,17-18H,7-10,12H2,1-5H3,(H2,28,29,30,31)
InChIKeyGSKAEDYKABKYSI-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate

tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate (PubChem CID 147698557) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
PubChem CID147698557
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nametert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
SMILESCOc1ccc(C)c(C(=O)c2c[nH]c3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)c1
InChIInChI=1S/C27H34N4O4/c1-16-6-11-19(34-5)13-20(16)24(33)21-14-28-25-23(21)26(30-15-29-25)31-18-9-7-17(8-10-18)12-22(32)35-27(2,3)4/h6,11,13-15,17-18H,7-10,12H2,1-5H3,(H2,28,29,30,31)
InChIKeyGSKAEDYKABKYSI-UHFFFAOYSA-N
XLogP5.21
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 160532590
tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
CID 162078763
[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 160614283
tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 134283092
1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one
CID 159174907
[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 134283278
tert-butyl 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]acetate
CID 67160804
tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
CID 157409077
acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
CID 161047385
bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 175783854
tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
CID 143753459
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate (CID 147698557) is tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate is COc1ccc(C)c(C(=O)c2c[nH]c3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)c1.
What is the InChIKey of tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
The InChIKey is GSKAEDYKABKYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-16-6-11-19(34-5)13-20(16)24(33)21-14-28-25-23(21)26(30-15-29-25)31-18-9-7-17(8-10-18)12-22(32)35-27(2,3)4/h6,11,13-15,17-18H,7-10,12H2,1-5H3,(H2,28,29,30,31).
What are the key properties of tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate has a molecular weight of 478.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 147698557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).