tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate

C25H33N5O3 — CID 58317636

IUPACtert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)nc3c2C(=O)NC3)c1
InChIInChI=1S/C25H33N5O3/c1-15-8-7-10-17(12-15)27-22-21-19(14-26-23(21)32)29-24(30-22)28-18-11-6-5-9-16(18)13-20(31)33-25(2,3)4/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3,(H,26,32)(H2,27,28,29,30)/t16-,18-/m1/s1
InChIKeyTYWMYBNTYOICJW-SJLPKXTDSA-N
MW451.57 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate

tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate (PubChem CID 58317636) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
PubChem CID58317636
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nametert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)nc3c2C(=O)NC3)c1
InChIInChI=1S/C25H33N5O3/c1-15-8-7-10-17(12-15)27-22-21-19(14-26-23(21)32)29-24(30-22)28-18-11-6-5-9-16(18)13-20(31)33-25(2,3)4/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3,(H,26,32)(H2,27,28,29,30)/t16-,18-/m1/s1
InChIKeyTYWMYBNTYOICJW-SJLPKXTDSA-N
XLogP4.47
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 67239433
tert-butyl 4-[4-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]pyrazole-1-carboxylate
CID 58317654
methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate
CID 58317555
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238540
2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 138662714
tert-butyl N-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 86654736
ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate
CID 58317681
[(1S,2R)-2-[[7-cyano-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67240333
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
tert-butyl 2-[(1R,2R)-2-[[7-bromo-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317574
2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 53251954
[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate (CID 58317636) is tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3CC(=O)OC(C)(C)C)nc3c2C(=O)NC3)c1.
What is the InChIKey of tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate?
The InChIKey is TYWMYBNTYOICJW-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-15-8-7-10-17(12-15)27-22-21-19(14-26-23(21)32)29-24(30-22)28-18-11-6-5-9-16(18)13-20(31)33-25(2,3)4/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3,(H,26,32)(H2,27,28,29,30)/t16-,18-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate?
tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate has a molecular weight of 451.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58317636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).