methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate

C23H27N5O4 — CID 134551047

IUPACmethyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
SMILESC=C[C@H](Cn1cc(-c2ccc(C(=O)OC)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O4/c1-6-16(27-22(30)32-23(2,3)4)11-28-12-17(18-19(24)25-13-26-20(18)28)14-7-9-15(10-8-14)21(29)31-5/h6-10,12-13,16H,1,11H2,2-5H3,(H,27,30)(H2,24,25,26)/t16-/m1/s1
InChIKeyQMPDCNTUPYIBAJ-MRXNPFEDSA-N
MW437.50 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate

methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate (PubChem CID 134551047) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
PubChem CID134551047
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Namemethyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
SMILESC=C[C@H](Cn1cc(-c2ccc(C(=O)OC)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O4/c1-6-16(27-22(30)32-23(2,3)4)11-28-12-17(18-19(24)25-13-26-20(18)28)14-7-9-15(10-8-14)21(29)31-5/h6-10,12-13,16H,1,11H2,2-5H3,(H,27,30)(H2,24,25,26)/t16-/m1/s1
InChIKeyQMPDCNTUPYIBAJ-MRXNPFEDSA-N
XLogP3.55
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate with MolForge

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Related Compounds

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
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
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 N-[(2S)-1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] methanesulfonate;sulfane
CID 165021233
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045
tert-butyl N-[2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 118063270
[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate
CID 57165586
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931
tert-butyl N-[4-[4-chloro-7-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]carbamate
CID 175182663
(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 174320108
methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 67940651
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?
The IUPAC name of 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) is methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate is C=C[C@H](Cn1cc(-c2ccc(C(=O)OC)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?
The InChIKey is QMPDCNTUPYIBAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-6-16(27-22(30)32-23(2,3)4)11-28-12-17(18-19(24)25-13-26-20(18)28)14-7-9-15(10-8-14)21(29)31-5/h6-10,12-13,16H,1,11H2,2-5H3,(H,27,30)(H2,24,25,26)/t16-/m1/s1.
What are the key properties of methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?
methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate has a molecular weight of 437.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 134551047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).