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

C21H21ClN8S — CID 71562968

IUPAC7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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]4CCN[C@H]4C3)c2c1Cl
InChIInChI=1S/C21H21ClN8S/c1-2-13-17(22)16-19(27-13)28-21(29-20(16)30-9-11-3-4-23-15(11)10-30)31-12-7-14-18(26-8-12)25-6-5-24-14/h5-8,11,15,23H,2-4,9-10H2,1H3,(H,27,28,29)/t11-,15+/m1/s1
InChIKeyPAVCGWLNWCRGIX-ABAIWWIYSA-N
MW452.98 g/mol
LogP3.46
Rot. Bonds4

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

7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (PubChem CID 71562968) has the molecular formula C21H21ClN8S and a molecular weight of 452.98 g/mol. Its IUPAC name is 7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
PubChem CID71562968
Molecular FormulaC21H21ClN8S
Molecular Weight452.98 g/mol
Exact Mass452.13
IUPAC Name7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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]4CCN[C@H]4C3)c2c1Cl
InChIInChI=1S/C21H21ClN8S/c1-2-13-17(22)16-19(27-13)28-21(29-20(16)30-9-11-3-4-23-15(11)10-30)31-12-7-14-18(26-8-12)25-6-5-24-14/h5-8,11,15,23H,2-4,9-10H2,1H3,(H,27,28,29)/t11-,15+/m1/s1
InChIKeyPAVCGWLNWCRGIX-ABAIWWIYSA-N
XLogP3.46
TPSA95.51 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 ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine (CID 71562968) is 7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-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]4CCN[C@H]4C3)c2c1Cl.
What is the InChIKey of 7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
The InChIKey is PAVCGWLNWCRGIX-ABAIWWIYSA-N. The full InChI is InChI=1S/C21H21ClN8S/c1-2-13-17(22)16-19(27-13)28-21(29-20(16)30-9-11-3-4-23-15(11)10-30)31-12-7-14-18(26-8-12)25-6-5-24-14/h5-8,11,15,23H,2-4,9-10H2,1H3,(H,27,28,29)/t11-,15+/m1/s1.
What are the key properties of 7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine?
7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine has a molecular weight of 452.98 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 71562968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).