2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C17H25ClN4O4 — CID 138646479

IUPAC2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)[C@@H](Cn1c(C(=O)O)cc2cnc(Cl)nc21)NC(O)OC(C)(C)C
InChIInChI=1S/C17H25ClN4O4/c1-9(2)11(20-16(25)26-17(3,4)5)8-22-12(14(23)24)6-10-7-19-15(18)21-13(10)22/h6-7,9,11,16,20,25H,8H2,1-5H3,(H,23,24)/t11-,16?/m1/s1
InChIKeyHDEBXDCVFJJKRL-ZVDHGWRTSA-N
MW384.86 g/mol
LogP2.49
Rot. Bonds7

About 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 138646479) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID138646479
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Name2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)[C@@H](Cn1c(C(=O)O)cc2cnc(Cl)nc21)NC(O)OC(C)(C)C
InChIInChI=1S/C17H25ClN4O4/c1-9(2)11(20-16(25)26-17(3,4)5)8-22-12(14(23)24)6-10-7-19-15(18)21-13(10)22/h6-7,9,11,16,20,25H,8H2,1-5H3,(H,23,24)/t11-,16?/m1/s1
InChIKeyHDEBXDCVFJJKRL-ZVDHGWRTSA-N
XLogP2.49
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 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) is 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)[C@@H](Cn1c(C(=O)O)cc2cnc(Cl)nc21)NC(O)OC(C)(C)C.
What is the InChIKey of 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HDEBXDCVFJJKRL-ZVDHGWRTSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-9(2)11(20-16(25)26-17(3,4)5)8-22-12(14(23)24)6-10-7-19-15(18)21-13(10)22/h6-7,9,11,16,20,25H,8H2,1-5H3,(H,23,24)/t11-,16?/m1/s1.
What are the key properties of 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 384.86 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 138646479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).