tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate

C22H35N7O2 — CID 156857471

IUPACtert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
SMILESCc1nn(C2CCC(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)CC2)c2ncnc(N)c12
InChIInChI=1S/C22H35N7O2/c1-14-12-27(10-11-28(14)21(30)31-22(3,4)5)16-6-8-17(9-7-16)29-20-18(15(2)26-29)19(23)24-13-25-20/h13-14,16-17H,6-12H2,1-5H3,(H2,23,24,25)/t14-,16?,17?/m0/s1
InChIKeyDUFUWWFAYNGGEK-OOHWJJMZSA-N
MW429.57 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate (PubChem CID 156857471) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
PubChem CID156857471
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Nametert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
SMILESCc1nn(C2CCC(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)CC2)c2ncnc(N)c12
InChIInChI=1S/C22H35N7O2/c1-14-12-27(10-11-28(14)21(30)31-22(3,4)5)16-6-8-17(9-7-16)29-20-18(15(2)26-29)19(23)24-13-25-20/h13-14,16-17H,6-12H2,1-5H3,(H2,23,24,25)/t14-,16?,17?/m0/s1
InChIKeyDUFUWWFAYNGGEK-OOHWJJMZSA-N
XLogP3.14
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 158956628
tert-butyl (2S)-4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857468
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
ethane;3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156857327
1-cyclopropyl-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166884920
ethane;3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611388
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71222871
3-methyl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 144611389
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
CID 58346892
1-[1-(azetidin-3-yl)piperidin-4-yl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166940800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate (CID 156857471) is tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate is Cc1nn(C2CCC(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)CC2)c2ncnc(N)c12.
What is the InChIKey of tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DUFUWWFAYNGGEK-OOHWJJMZSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-14-12-27(10-11-28(14)21(30)31-22(3,4)5)16-6-8-17(9-7-16)29-20-18(15(2)26-29)19(23)24-13-25-20/h13-14,16-17H,6-12H2,1-5H3,(H2,23,24,25)/t14-,16?,17?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156857471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).