5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine

C21H21ClN8S — CID 89470122

IUPAC5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C4(CC4)C3)c2c1Cl
InChIInChI=1S/C21H21ClN8S/c1-2-12-16(22)15-18(27-12)28-20(29-19(15)30-9-14(23)21(10-30)3-4-21)31-11-7-13-17(26-8-11)25-6-5-24-13/h5-8,14H,2-4,9-10,23H2,1H3,(H,27,28,29)
InChIKeySUECVFXLDRAZFG-UHFFFAOYSA-N
MW452.98 g/mol
LogP3.59
Rot. Bonds4

About 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine

5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine (PubChem CID 89470122) has the molecular formula C21H21ClN8S and a molecular weight of 452.98 g/mol. Its IUPAC name is 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine.

Molecular Properties

Compound Name5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine
PubChem CID89470122
Molecular FormulaC21H21ClN8S
Molecular Weight452.98 g/mol
Exact Mass452.13
IUPAC Name5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C4(CC4)C3)c2c1Cl
InChIInChI=1S/C21H21ClN8S/c1-2-12-16(22)15-18(27-12)28-20(29-19(15)30-9-14(23)21(10-30)3-4-21)31-11-7-13-17(26-8-11)25-6-5-24-13/h5-8,14H,2-4,9-10,23H2,1H3,(H,27,28,29)
InChIKeySUECVFXLDRAZFG-UHFFFAOYSA-N
XLogP3.59
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine?
The IUPAC name of 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine (CID 89470122) is 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine.
What is the SMILES notation for 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine?
The canonical SMILES for 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C4(CC4)C3)c2c1Cl.
What is the InChIKey of 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine?
The InChIKey is SUECVFXLDRAZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8S/c1-2-12-16(22)15-18(27-12)28-20(29-19(15)30-9-14(23)21(10-30)3-4-21)31-11-7-13-17(26-8-11)25-6-5-24-13/h5-8,14H,2-4,9-10,23H2,1H3,(H,27,28,29).
What are the key properties of 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine?
5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine has a molecular weight of 452.98 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine is sourced from PubChem (CID 89470122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).