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]methanesulfonamide

C19H19ClN8O2S2 — CID 67035060

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]methanesulfonamide
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)C3)c2c1Cl
InChIInChI=1S/C19H19ClN8O2S2/c1-3-12-15(20)14-17(24-12)25-19(26-18(14)28-8-10(9-28)27-32(2,29)30)31-11-6-13-16(23-7-11)22-5-4-21-13/h4-7,10,27H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyCTLKTTTXZZLVRO-UHFFFAOYSA-N
MW491.00 g/mol
LogP2.40
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]methanesulfonamide

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]methanesulfonamide (PubChem CID 67035060) has the molecular formula C19H19ClN8O2S2 and a molecular weight of 491.00 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID67035060
Molecular FormulaC19H19ClN8O2S2
Molecular Weight491.00 g/mol
Exact Mass490.08
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]methanesulfonamide
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)C3)c2c1Cl
InChIInChI=1S/C19H19ClN8O2S2/c1-3-12-15(20)14-17(24-12)25-19(26-18(14)28-8-10(9-28)27-32(2,29)30)31-11-6-13-16(23-7-11)22-5-4-21-13/h4-7,10,27H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyCTLKTTTXZZLVRO-UHFFFAOYSA-N
XLogP2.40
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]methanesulfonamide?
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]methanesulfonamide (CID 67035060) 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]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)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]methanesulfonamide?
The InChIKey is CTLKTTTXZZLVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O2S2/c1-3-12-15(20)14-17(24-12)25-19(26-18(14)28-8-10(9-28)27-32(2,29)30)31-11-6-13-16(23-7-11)22-5-4-21-13/h4-7,10,27H,3,8-9H2,1-2H3,(H,24,25,26).
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]methanesulfonamide?
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]methanesulfonamide has a molecular weight of 491.00 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 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]methanesulfonamide is sourced from PubChem (CID 67035060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).