tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate

C23H36N6O2 — CID 156542902

IUPACtert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CCCN1C[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)C1
InChIInChI=1S/C23H36N6O2/c1-23(2,3)31-22(30)25-10-8-17-5-4-11-28(17)14-16-6-7-18(13-16)29-12-9-19-20(24)26-15-27-21(19)29/h9,12,15-18H,4-8,10-11,13-14H2,1-3H3,(H,25,30)(H2,24,26,27)/t16-,17+,18+/m1/s1
InChIKeyRKUOQYFHVRVGPC-SQNIBIBYSA-N
MW428.58 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate (PubChem CID 156542902) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
PubChem CID156542902
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Nametert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CCCN1C[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)C1
InChIInChI=1S/C23H36N6O2/c1-23(2,3)31-22(30)25-10-8-17-5-4-11-28(17)14-16-6-7-18(13-16)29-12-9-19-20(24)26-15-27-21(19)29/h9,12,15-18H,4-8,10-11,13-14H2,1-3H3,(H,25,30)(H2,24,26,27)/t16-,17+,18+/m1/s1
InChIKeyRKUOQYFHVRVGPC-SQNIBIBYSA-N
XLogP3.73
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 156542810
tert-butyl N-[[1-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]piperidin-3-yl]methyl]carbamate
CID 156542870
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
tert-butyl N-[2-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 130418527
7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 142318317
tert-butyl N-[[(3R)-4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]morpholin-3-yl]methyl]carbamate
CID 130418559
N-[7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]imidazo[1,2-a]pyridin-2-yl]acetamide;propane-2,2-diol
CID 142318310
7-[3-[(4-chlorophenyl)methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142419646
tert-butyl N-[7-[[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxymethyl]quinolin-2-yl]-N-(cyclopropylmethyl)carbamate
CID 170079340
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine
CID 145263806
acetamide;[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-(4-chlorophenyl)methanol
CID 155706333
tert-butyl N-[3-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl-(5-bromo-1H-pyrazol-4-yl)amino]propyl]-N-[2-(4-fluorophenyl)ethyl]carbamate
CID 167462054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate (CID 156542902) is tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H]1CCCN1C[C@@H]1CC[C@H](n2ccc3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate?
The InChIKey is RKUOQYFHVRVGPC-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-23(2,3)31-22(30)25-10-8-17-5-4-11-28(17)14-16-6-7-18(13-16)29-12-9-19-20(24)26-15-27-21(19)29/h9,12,15-18H,4-8,10-11,13-14H2,1-3H3,(H,25,30)(H2,24,26,27)/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 428.58 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 156542902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).