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

C23H34ClN5O2 — CID 156542810

IUPACtert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[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(Cl)ncnc32)C1
InChIInChI=1S/C23H34ClN5O2/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)/t16-,17+,18+/m1/s1
InChIKeyFZWFMBDKVJMGAI-SQNIBIBYSA-N
MW448.01 g/mol
LogP4.81
Rot. Bonds6

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

tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate (PubChem CID 156542810) has the molecular formula C23H34ClN5O2 and a molecular weight of 448.01 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[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-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
PubChem CID156542810
Molecular FormulaC23H34ClN5O2
Molecular Weight448.01 g/mol
Exact Mass447.24
IUPAC Nametert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[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(Cl)ncnc32)C1
InChIInChI=1S/C23H34ClN5O2/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)/t16-,17+,18+/m1/s1
InChIKeyFZWFMBDKVJMGAI-SQNIBIBYSA-N
XLogP4.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
CID 167461313
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
CID 145263750
tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
CID 130418662
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-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol
CID 145263938
tert-butyl N-[[1-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]piperidin-3-yl]methyl]carbamate
CID 156542870
tert-butyl N-[[1-(6-chloropyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 71632384
tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate
CID 71632412
tert-butyl N-[[(3aR,4S,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4-prop-2-enyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl]carbamate
CID 155158921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[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-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate (CID 156542810) is tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[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-chloropyrrolo[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-chloropyrrolo[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(Cl)ncnc32)C1.
What is the InChIKey of tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate?
The InChIKey is FZWFMBDKVJMGAI-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H34ClN5O2/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)/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 448.01 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 156542810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).