7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

C20H19ClN8S — CID 67034721

IUPAC7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNC4C3)c2c1Cl
InChIInChI=1S/C20H19ClN8S/c1-2-12-16(21)15-18(26-12)27-20(28-19(15)29-8-10-6-24-14(10)9-29)30-11-5-13-17(25-7-11)23-4-3-22-13/h3-5,7,10,14,24H,2,6,8-9H2,1H3,(H,26,27,28)
InChIKeyJVBZZZXIXXRWOJ-UHFFFAOYSA-N
MW438.95 g/mol
LogP3.07
Rot. Bonds4

About 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (PubChem CID 67034721) has the molecular formula C20H19ClN8S and a molecular weight of 438.95 g/mol. Its IUPAC name is 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
PubChem CID67034721
Molecular FormulaC20H19ClN8S
Molecular Weight438.95 g/mol
Exact Mass438.11
IUPAC Name7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNC4C3)c2c1Cl
InChIInChI=1S/C20H19ClN8S/c1-2-12-16(21)15-18(26-12)27-20(28-19(15)29-8-10-6-24-14(10)9-29)30-11-5-13-17(25-7-11)23-4-3-22-13/h3-5,7,10,14,24H,2,6,8-9H2,1H3,(H,26,27,28)
InChIKeyJVBZZZXIXXRWOJ-UHFFFAOYSA-N
XLogP3.07
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
The IUPAC name of 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (CID 67034721) is 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.
What is the SMILES notation for 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
The canonical SMILES for 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNC4C3)c2c1Cl.
What is the InChIKey of 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
The InChIKey is JVBZZZXIXXRWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8S/c1-2-12-16(21)15-18(26-12)27-20(28-19(15)29-8-10-6-24-14(10)9-29)30-11-5-13-17(25-7-11)23-4-3-22-13/h3-5,7,10,14,24H,2,6,8-9H2,1H3,(H,26,27,28).
What are the key properties of 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine has a molecular weight of 438.95 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 67034721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).