N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide

C22H22ClN9OS — CID 89460835

IUPACN-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)C4CNC4)C3)c2c1Cl
InChIInChI=1S/C22H22ClN9OS/c1-2-14-17(23)16-19(29-14)30-22(34-13-5-15-18(27-8-13)26-4-3-25-15)31-20(16)32-9-12(10-32)28-21(33)11-6-24-7-11/h3-5,8,11-12,24H,2,6-7,9-10H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyJBSBKGOAOLIOCO-UHFFFAOYSA-N
MW496.00 g/mol
LogP2.19
Rot. Bonds6

About N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide

N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide (PubChem CID 89460835) has the molecular formula C22H22ClN9OS and a molecular weight of 496.00 g/mol. Its IUPAC name is N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide
PubChem CID89460835
Molecular FormulaC22H22ClN9OS
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC NameN-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)C4CNC4)C3)c2c1Cl
InChIInChI=1S/C22H22ClN9OS/c1-2-14-17(23)16-19(29-14)30-22(34-13-5-15-18(27-8-13)26-4-3-25-15)31-20(16)32-9-12(10-32)28-21(33)11-6-24-7-11/h3-5,8,11-12,24H,2,6-7,9-10H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyJBSBKGOAOLIOCO-UHFFFAOYSA-N
XLogP2.19
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide?
The IUPAC name of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide (CID 89460835) is N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)C4CNC4)C3)c2c1Cl.
What is the InChIKey of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide?
The InChIKey is JBSBKGOAOLIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9OS/c1-2-14-17(23)16-19(29-14)30-22(34-13-5-15-18(27-8-13)26-4-3-25-15)31-20(16)32-9-12(10-32)28-21(33)11-6-24-7-11/h3-5,8,11-12,24H,2,6-7,9-10H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide?
N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide has a molecular weight of 496.00 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]azetidine-3-carboxamide is sourced from PubChem (CID 89460835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).