N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C20H26N8O4S — CID 155155124

IUPACN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(CCNC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC1
InChIInChI=1S/C20H26N8O4S/c1-33(30,31)28-10-8-26(9-11-28)7-5-22-20(29)17-15-12-27(6-3-16(15)32-25-17)19-14-2-4-21-18(14)23-13-24-19/h2,4,13H,3,5-12H2,1H3,(H,22,29)(H,21,23,24)
InChIKeyYNCNZNXAFWORRA-UHFFFAOYSA-N
MW474.55 g/mol
LogP-0.18
Rot. Bonds6

About N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155155124) has the molecular formula C20H26N8O4S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155124
Molecular FormulaC20H26N8O4S
Molecular Weight474.55 g/mol
Exact Mass474.18
IUPAC NameN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(CCNC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC1
InChIInChI=1S/C20H26N8O4S/c1-33(30,31)28-10-8-26(9-11-28)7-5-22-20(29)17-15-12-27(6-3-16(15)32-25-17)19-14-2-4-21-18(14)23-13-24-19/h2,4,13H,3,5-12H2,1H3,(H,22,29)(H,21,23,24)
InChIKeyYNCNZNXAFWORRA-UHFFFAOYSA-N
XLogP-0.18
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155124) is N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is CS(=O)(=O)N1CCN(CCNC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC1.
What is the InChIKey of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is YNCNZNXAFWORRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O4S/c1-33(30,31)28-10-8-26(9-11-28)7-5-22-20(29)17-15-12-27(6-3-16(15)32-25-17)19-14-2-4-21-18(14)23-13-24-19/h2,4,13H,3,5-12H2,1H3,(H,22,29)(H,21,23,24).
What are the key properties of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 474.55 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 155155124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).