tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate

C18H24BrN5O2 — CID 121299001

IUPACtert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
SMILESC=C[C@@H](Cn1c(Br)c(C2CC2)c2c(N)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrN5O2/c1-5-11(23-17(25)26-18(2,3)4)8-24-14(19)12(10-6-7-10)13-15(20)21-9-22-16(13)24/h5,9-11H,1,6-8H2,2-4H3,(H,23,25)(H2,20,21,22)/t11-/m0/s1
InChIKeySJRWGXRICBKQAC-NSHDSACASA-N
MW422.33 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate (PubChem CID 121299001) has the molecular formula C18H24BrN5O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
PubChem CID121299001
Molecular FormulaC18H24BrN5O2
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Nametert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate
SMILESC=C[C@@H](Cn1c(Br)c(C2CC2)c2c(N)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrN5O2/c1-5-11(23-17(25)26-18(2,3)4)8-24-14(19)12(10-6-7-10)13-15(20)21-9-22-16(13)24/h5,9-11H,1,6-8H2,2-4H3,(H,23,25)(H2,20,21,22)/t11-/m0/s1
InChIKeySJRWGXRICBKQAC-NSHDSACASA-N
XLogP3.73
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate
CID 175229494
tert-butyl N-[(2S)-1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate;tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate;sulfane
CID 165068390
methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 134551047
methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 142357212
tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 155309755
(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90791246
CID 155723039
CID 155723039
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
6-bromo-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 169213181
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate
CID 87517564
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate (CID 121299001) is tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate is C=C[C@@H](Cn1c(Br)c(C2CC2)c2c(N)ncnc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
The InChIKey is SJRWGXRICBKQAC-NSHDSACASA-N. The full InChI is InChI=1S/C18H24BrN5O2/c1-5-11(23-17(25)26-18(2,3)4)8-24-14(19)12(10-6-7-10)13-15(20)21-9-22-16(13)24/h5,9-11H,1,6-8H2,2-4H3,(H,23,25)(H2,20,21,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate has a molecular weight of 422.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-amino-6-bromo-5-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 121299001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).