7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

C22H23ClN8S — CID 71719998

IUPAC7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4CCCN[C@H]4C3)c2c1Cl
InChIInChI=1S/C22H23ClN8S/c1-2-14-18(23)17-20(28-14)29-22(32-13-8-15-19(27-9-13)26-7-6-25-15)30-21(17)31-10-12-4-3-5-24-16(12)11-31/h6-9,12,16,24H,2-5,10-11H2,1H3,(H,28,29,30)/t12-,16+/m1/s1
InChIKeyDIGYJZYXTPJTDD-WBMJQRKESA-N
MW467.00 g/mol
LogP3.85
Rot. Bonds4

About 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine

7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (PubChem CID 71719998) has the molecular formula C22H23ClN8S and a molecular weight of 467.00 g/mol. Its IUPAC name is 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
PubChem CID71719998
Molecular FormulaC22H23ClN8S
Molecular Weight467.00 g/mol
Exact Mass466.15
IUPAC Name7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4CCCN[C@H]4C3)c2c1Cl
InChIInChI=1S/C22H23ClN8S/c1-2-14-18(23)17-20(28-14)29-22(32-13-8-15-19(27-9-13)26-7-6-25-15)30-21(17)31-10-12-4-3-5-24-16(12)11-31/h6-9,12,16,24H,2-5,10-11H2,1H3,(H,28,29,30)/t12-,16+/m1/s1
InChIKeyDIGYJZYXTPJTDD-WBMJQRKESA-N
XLogP3.85
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-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-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
The IUPAC name of 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (CID 71719998) is 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.
What is the SMILES notation for 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
The canonical SMILES for 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4CCCN[C@H]4C3)c2c1Cl.
What is the InChIKey of 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
The InChIKey is DIGYJZYXTPJTDD-WBMJQRKESA-N. The full InChI is InChI=1S/C22H23ClN8S/c1-2-14-18(23)17-20(28-14)29-22(32-13-8-15-19(27-9-13)26-7-6-25-15)30-21(17)31-10-12-4-3-5-24-16(12)11-31/h6-9,12,16,24H,2-5,10-11H2,1H3,(H,28,29,30)/t12-,16+/m1/s1.
What are the key properties of 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine has a molecular weight of 467.00 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 71719998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).