tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate

C32H44N6O3 — CID 162078763

IUPACtert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
SMILESCc1ccccc1C(=O)c1c[nH]c2nc(NC3CCN(C)CC3)nc(NC3CCC(CC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C32H44N6O3/c1-20-8-6-7-9-24(20)28(40)25-19-33-29-27(25)30(37-31(36-29)35-23-14-16-38(5)17-15-23)34-22-12-10-21(11-13-22)18-26(39)41-32(2,3)4/h6-9,19,21-23H,10-18H2,1-5H3,(H3,33,34,35,36,37)
InChIKeyVKVYWDFRZAVDIS-UHFFFAOYSA-N
MW560.74 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate

tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate (PubChem CID 162078763) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
PubChem CID162078763
Molecular FormulaC32H44N6O3
Molecular Weight560.74 g/mol
Exact Mass560.35
IUPAC Nametert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
SMILESCc1ccccc1C(=O)c1c[nH]c2nc(NC3CCN(C)CC3)nc(NC3CCC(CC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C32H44N6O3/c1-20-8-6-7-9-24(20)28(40)25-19-33-29-27(25)30(37-31(36-29)35-23-14-16-38(5)17-15-23)34-22-12-10-21(11-13-22)18-26(39)41-32(2,3)4/h6-9,19,21-23H,10-18H2,1-5H3,(H3,33,34,35,36,37)
InChIKeyVKVYWDFRZAVDIS-UHFFFAOYSA-N
XLogP5.71
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

[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 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
CID 147698557
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
(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 160532590
[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 134283278
tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 58235996
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
1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 160532589
2-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 11035452
1-[(3S)-3-[[5-(2,4-difluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-2-one
CID 175940105
(2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
CID 134283222
[4-[[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluorophenyl)methanone
CID 177107911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
The IUPAC name of 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) is tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate is Cc1ccccc1C(=O)c1c[nH]c2nc(NC3CCN(C)CC3)nc(NC3CCC(CC(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
The InChIKey is VKVYWDFRZAVDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-20-8-6-7-9-24(20)28(40)25-19-33-29-27(25)30(37-31(36-29)35-23-14-16-38(5)17-15-23)34-22-12-10-21(11-13-22)18-26(39)41-32(2,3)4/h6-9,19,21-23H,10-18H2,1-5H3,(H3,33,34,35,36,37).
What are the key properties of tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate has a molecular weight of 560.74 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 162078763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).