[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid

C19H23N5O5S — CID 155390105

IUPAC[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid
SMILESCN(Cc1cc2nc(-c3nc(CS(=O)O)cc(=O)[nH]3)ccc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N5O5S/c1-19(2,3)29-18(26)24(4)9-11-7-15-13(20-11)5-6-14(22-15)17-21-12(10-30(27)28)8-16(25)23-17/h5-8,20H,9-10H2,1-4H3,(H,27,28)(H,21,23,25)
InChIKeyDLDYETKUYZJNSA-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.40
Rot. Bonds5

About [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid

[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid (PubChem CID 155390105) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid
PubChem CID155390105
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid
SMILESCN(Cc1cc2nc(-c3nc(CS(=O)O)cc(=O)[nH]3)ccc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N5O5S/c1-19(2,3)29-18(26)24(4)9-11-7-15-13(20-11)5-6-14(22-15)17-21-12(10-30(27)28)8-16(25)23-17/h5-8,20H,9-10H2,1-4H3,(H,27,28)(H,21,23,25)
InChIKeyDLDYETKUYZJNSA-UHFFFAOYSA-N
XLogP2.40
TPSA141.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-[4-(dimethylaminosulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 155401770
tert-butyl N-[[5-(4-methoxy-3-oxobutyl)sulfonyl-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945809
tert-butyl N-[[5-[6-[(3R)-3-ethyl-5-oxomorpholin-4-yl]-4-(methylsulfonylmethyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945823
tert-butyl N-[[5-[4-(diethylsulfamoylmethyl)-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-N-methylcarbamate
CID 164945822
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-N-methylcarbamate
CID 164881466
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
tert-butyl N-methyl-N-[(3-oxo-2-pentan-3-yl-1H-pyrazol-5-yl)methyl]carbamate
CID 123459626
tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate
CID 135417251
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid?
The IUPAC name of [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid (CID 155390105) is [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid.
What is the SMILES notation for [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid?
The canonical SMILES for [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid is CN(Cc1cc2nc(-c3nc(CS(=O)O)cc(=O)[nH]3)ccc2[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid?
The InChIKey is DLDYETKUYZJNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-19(2,3)29-18(26)24(4)9-11-7-15-13(20-11)5-6-14(22-15)17-21-12(10-30(27)28)8-16(25)23-17/h5-8,20H,9-10H2,1-4H3,(H,27,28)(H,21,23,25).
What are the key properties of [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid?
[2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid has a molecular weight of 433.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-6-oxo-1H-pyrimidin-4-yl]methanesulfinic acid is sourced from PubChem (CID 155390105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).