tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

C22H33AlN6O3 — CID 154470469

IUPACtert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)[AlH2])cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N6O3.Al.2H/c1-15-12-28-19(11-17(25-28)18-7-5-6-9-27(18)14-29)24-20(15)26-10-8-16(13-26)23-21(30)31-22(2,3)4;;;/h11-12,16,18H,5-10,13H2,1-4H3,(H,23,30);;;/t16-,18-;;;/m0.../s1
InChIKeyCKYZIDOGSGBNKZ-ACYYMXRXSA-N
MW456.53 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 154470469) has the molecular formula C22H33AlN6O3 and a molecular weight of 456.53 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
PubChem CID154470469
Molecular FormulaC22H33AlN6O3
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Nametert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)[AlH2])cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N6O3.Al.2H/c1-15-12-28-19(11-17(25-28)18-7-5-6-9-27(18)14-29)24-20(15)26-10-8-16(13-26)23-21(30)31-22(2,3)4;;;/h11-12,16,18H,5-10,13H2,1-4H3,(H,23,30);;;/t16-,18-;;;/m0.../s1
InChIKeyCKYZIDOGSGBNKZ-ACYYMXRXSA-N
XLogP2.42
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 58029825
5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 159078126
tert-butyl N-[1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 139420552
N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-1-methylpyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide
CID 158067155
tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
CID 160819672
N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
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CID 161455794
CID 161455794
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CID 118667108
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 58029381
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CID 156649681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (CID 154470469) is tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is Cc1cn2nc([C@@H]3CCCCN3C(=O)[AlH2])cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is CKYZIDOGSGBNKZ-ACYYMXRXSA-N. The full InChI is InChI=1S/C22H31N6O3.Al.2H/c1-15-12-28-19(11-17(25-28)18-7-5-6-9-27(18)14-29)24-20(15)26-10-8-16(13-26)23-21(30)31-22(2,3)4;;;/h11-12,16,18H,5-10,13H2,1-4H3,(H,23,30);;;/t16-,18-;;;/m0.../s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 456.53 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154470469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).