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

C18H17ClN8S — CID 67034809

IUPAC1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Cl
InChIInChI=1S/C18H17ClN8S/c1-2-11-14(19)13-16(24-11)25-18(26-17(13)27-7-9(20)8-27)28-10-5-12-15(23-6-10)22-4-3-21-12/h3-6,9H,2,7-8,20H2,1H3,(H,24,25,26)
InChIKeyFJYQXFNBDXOZGN-UHFFFAOYSA-N
MW412.91 g/mol
LogP2.81
Rot. Bonds4

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

1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine (PubChem CID 67034809) has the molecular formula C18H17ClN8S and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine.

Molecular Properties

Compound Name1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine
PubChem CID67034809
Molecular FormulaC18H17ClN8S
Molecular Weight412.91 g/mol
Exact Mass412.10
IUPAC Name1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Cl
InChIInChI=1S/C18H17ClN8S/c1-2-11-14(19)13-16(24-11)25-18(26-17(13)27-7-9(20)8-27)28-10-5-12-15(23-6-10)22-4-3-21-12/h3-6,9H,2,7-8,20H2,1H3,(H,24,25,26)
InChIKeyFJYQXFNBDXOZGN-UHFFFAOYSA-N
XLogP2.81
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine?
The IUPAC name of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine (CID 67034809) is 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine.
What is the SMILES notation for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine?
The canonical SMILES for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Cl.
What is the InChIKey of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine?
The InChIKey is FJYQXFNBDXOZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8S/c1-2-11-14(19)13-16(24-11)25-18(26-17(13)27-7-9(20)8-27)28-10-5-12-15(23-6-10)22-4-3-21-12/h3-6,9H,2,7-8,20H2,1H3,(H,24,25,26).
What are the key properties of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine?
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine has a molecular weight of 412.91 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine is sourced from PubChem (CID 67034809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).