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

C24H32N6O3 — CID 67239433

IUPACtert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N(C(=O)O)C(C)(C)C)nc3c2C(=O)NC3)c1
InChIInChI=1S/C24H32N6O3/c1-14-8-7-9-15(12-14)26-20-19-17(13-25-21(19)31)28-22(29-20)27-16-10-5-6-11-18(16)30(23(32)33)24(2,3)4/h7-9,12,16,18H,5-6,10-11,13H2,1-4H3,(H,25,31)(H,32,33)(H2,26,27,28,29)/t16-,18+/m1/s1
InChIKeyCRMKOBBNWVDUFK-AEFFLSMTSA-N
MW452.56 g/mol
LogP4.27
Rot. Bonds5

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

tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67239433) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID67239433
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Nametert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N(C(=O)O)C(C)(C)C)nc3c2C(=O)NC3)c1
InChIInChI=1S/C24H32N6O3/c1-14-8-7-9-15(12-14)26-20-19-17(13-25-21(19)31)28-22(29-20)27-16-10-5-6-11-18(16)30(23(32)33)24(2,3)4/h7-9,12,16,18H,5-6,10-11,13H2,1-4H3,(H,25,31)(H,32,33)(H2,26,27,28,29)/t16-,18+/m1/s1
InChIKeyCRMKOBBNWVDUFK-AEFFLSMTSA-N
XLogP4.27
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
tert-butyl-[(3R,4R)-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
CID 67238082
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
CID 67238540
[(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
2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 53251954
2-[(2-aminocyclohexyl)amino]-7-ethyl-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 138662714
[(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
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
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
methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
CID 118104442
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
[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid
CID 67238725

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of 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) is tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N(C(=O)O)C(C)(C)C)nc3c2C(=O)NC3)c1.
What is the InChIKey of tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is CRMKOBBNWVDUFK-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-14-8-7-9-15(12-14)26-20-19-17(13-25-21(19)31)28-22(29-20)27-16-10-5-6-11-18(16)30(23(32)33)24(2,3)4/h7-9,12,16,18H,5-6,10-11,13H2,1-4H3,(H,25,31)(H,32,33)(H2,26,27,28,29)/t16-,18+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 452.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67239433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).