tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide

C17H23ClN4O4 — CID 157265095

IUPACtert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide
SMILESCC(C)[C@@H](Cn1ccc2cnc(Cl)nc21)NC(=O)OC(C)(C)C.O=C=O
InChIInChI=1S/C16H23ClN4O2.CO2/c1-10(2)12(19-15(22)23-16(3,4)5)9-21-7-6-11-8-18-14(17)20-13(11)21;2-1-3/h6-8,10,12H,9H2,1-5H3,(H,19,22);/t12-;/m1./s1
InChIKeyAXXDMWIHBCNAKX-UTONKHPSSA-N
MW382.85 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide

tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide (PubChem CID 157265095) has the molecular formula C17H23ClN4O4 and a molecular weight of 382.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide
PubChem CID157265095
Molecular FormulaC17H23ClN4O4
Molecular Weight382.85 g/mol
Exact Mass382.14
IUPAC Nametert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide
SMILESCC(C)[C@@H](Cn1ccc2cnc(Cl)nc21)NC(=O)OC(C)(C)C.O=C=O
InChIInChI=1S/C16H23ClN4O2.CO2/c1-10(2)12(19-15(22)23-16(3,4)5)9-21-7-6-11-8-18-14(17)20-13(11)21;2-1-3/h6-8,10,12H,9H2,1-5H3,(H,19,22);/t12-;/m1./s1
InChIKeyAXXDMWIHBCNAKX-UTONKHPSSA-N
XLogP3.05
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide with MolForge

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Related Compounds

(2S)-3-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11809402
2-chloro-7-(2-methylpropyl)pyrrolo[2,3-d]pyrimidine
CID 156592018
tert-butyl N-[[1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]carbamate
CID 141342582
2-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]butan-1-ol
CID 155280662
ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
CID 86719804
tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 87428127
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
tert-butyl N-[1-[(5-bromo-2-pyridinyl)oxy]-3-methylbutan-2-yl]carbamate
CID 175742159
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 138646479
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 86695605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide?
The IUPAC name of tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide (CID 157265095) is tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide is CC(C)[C@@H](Cn1ccc2cnc(Cl)nc21)NC(=O)OC(C)(C)C.O=C=O.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide?
The InChIKey is AXXDMWIHBCNAKX-UTONKHPSSA-N. The full InChI is InChI=1S/C16H23ClN4O2.CO2/c1-10(2)12(19-15(22)23-16(3,4)5)9-21-7-6-11-8-18-14(17)20-13(11)21;2-1-3/h6-8,10,12H,9H2,1-5H3,(H,19,22);/t12-;/m1./s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide?
tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide has a molecular weight of 382.85 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylbutan-2-yl]carbamate;carbon dioxide is sourced from PubChem (CID 157265095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).