2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate

C20H18ClN5O3S — CID 58692213

IUPAC2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(Cl)c1
InChIInChI=1S/C20H18ClN5O3S/c1-30(27,28)29-10-7-13-4-5-18(16(21)11-13)26-20-23-9-6-17(25-20)15-12-24-19-14(15)3-2-8-22-19/h2-6,8-9,11-12H,7,10H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyBOIJKUOINKSWPB-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate

2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate (PubChem CID 58692213) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate
PubChem CID58692213
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(Cl)c1
InChIInChI=1S/C20H18ClN5O3S/c1-30(27,28)29-10-7-13-4-5-18(16(21)11-13)26-20-23-9-6-17(25-20)15-12-24-19-14(15)3-2-8-22-19/h2-6,8-9,11-12H,7,10H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyBOIJKUOINKSWPB-UHFFFAOYSA-N
XLogP3.94
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate (CID 58692213) is 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate?
The InChIKey is BOIJKUOINKSWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-30(27,28)29-10-7-13-4-5-18(16(21)11-13)26-20-23-9-6-17(25-20)15-12-24-19-14(15)3-2-8-22-19/h2-6,8-9,11-12H,7,10H2,1H3,(H,22,24)(H,23,25,26).
What are the key properties of 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate?
2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate has a molecular weight of 443.92 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 58692213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).