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

C19H23N7O4S — CID 155155112

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCCN1CCS(=O)(=O)CC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H23N7O4S/c27-19(21-4-6-25-7-9-31(28,29)10-8-25)16-14-11-26(5-2-15(14)30-24-16)18-13-1-3-20-17(13)22-12-23-18/h1,3,12H,2,4-11H2,(H,21,27)(H,20,22,23)
InChIKeyLZXJDSAHQBNUNU-UHFFFAOYSA-N
MW445.51 g/mol
LogP-0.03
Rot. Bonds5

About N-[2-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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 155155112) has the molecular formula C19H23N7O4S and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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 CID155155112
Molecular FormulaC19H23N7O4S
Molecular Weight445.51 g/mol
Exact Mass445.15
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCCN1CCS(=O)(=O)CC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H23N7O4S/c27-19(21-4-6-25-7-9-31(28,29)10-8-25)16-14-11-26(5-2-15(14)30-24-16)18-13-1-3-20-17(13)22-12-23-18/h1,3,12H,2,4-11H2,(H,21,27)(H,20,22,23)
InChIKeyLZXJDSAHQBNUNU-UHFFFAOYSA-N
XLogP-0.03
TPSA137.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(1,1-dioxo-1,4-thiazinan-4-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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Related Compounds

5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154962
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154963
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154964
[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone
CID 155154967
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154996
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155008
[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone
CID 155155013
N-[(3-fluorooxetan-3-yl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155014
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluoro-1-hydroxybutan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155054
N-[2-(3-fluorooxetan-3-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 155155056
N-[2-(3,3-difluorocyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155057
N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155060

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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 155155112) is N-[2-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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 O=C(NCCN1CCS(=O)(=O)CC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-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 LZXJDSAHQBNUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4S/c27-19(21-4-6-25-7-9-31(28,29)10-8-25)16-14-11-26(5-2-15(14)30-24-16)18-13-1-3-20-17(13)22-12-23-18/h1,3,12H,2,4-11H2,(H,21,27)(H,20,22,23).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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 445.51 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-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 155155112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).