3-[[4-(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]-1,5-naphthyridine

C22H22ClN7S — CID 89460808

IUPAC3-[[4-(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]-1,5-naphthyridine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC4CCNC4C3)c2c1Cl
InChIInChI=1S/C22H22ClN7S/c1-2-14-19(23)18-20(27-14)28-22(29-21(18)30-10-12-5-7-25-17(12)11-30)31-13-8-16-15(26-9-13)4-3-6-24-16/h3-4,6,8-9,12,17,25H,2,5,7,10-11H2,1H3,(H,27,28,29)
InChIKeyIFPUVAZYPLRBEC-UHFFFAOYSA-N
MW451.99 g/mol
LogP4.07
Rot. Bonds4

About 3-[[4-(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]-1,5-naphthyridine

3-[[4-(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]-1,5-naphthyridine (PubChem CID 89460808) has the molecular formula C22H22ClN7S and a molecular weight of 451.99 g/mol. Its IUPAC name is 3-[[4-(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]-1,5-naphthyridine.

Molecular Properties

Compound Name3-[[4-(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]-1,5-naphthyridine
PubChem CID89460808
Molecular FormulaC22H22ClN7S
Molecular Weight451.99 g/mol
Exact Mass451.13
IUPAC Name3-[[4-(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]-1,5-naphthyridine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC4CCNC4C3)c2c1Cl
InChIInChI=1S/C22H22ClN7S/c1-2-14-19(23)18-20(27-14)28-22(29-21(18)30-10-12-5-7-25-17(12)11-30)31-13-8-16-15(26-9-13)4-3-6-24-16/h3-4,6,8-9,12,17,25H,2,5,7,10-11H2,1H3,(H,27,28,29)
InChIKeyIFPUVAZYPLRBEC-UHFFFAOYSA-N
XLogP4.07
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(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]-1,5-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(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]-1,5-naphthyridine?
The IUPAC name of 3-[[4-(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]-1,5-naphthyridine (CID 89460808) is 3-[[4-(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]-1,5-naphthyridine.
What is the SMILES notation for 3-[[4-(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]-1,5-naphthyridine?
The canonical SMILES for 3-[[4-(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]-1,5-naphthyridine is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC4CCNC4C3)c2c1Cl.
What is the InChIKey of 3-[[4-(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]-1,5-naphthyridine?
The InChIKey is IFPUVAZYPLRBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7S/c1-2-14-19(23)18-20(27-14)28-22(29-21(18)30-10-12-5-7-25-17(12)11-30)31-13-8-16-15(26-9-13)4-3-6-24-16/h3-4,6,8-9,12,17,25H,2,5,7,10-11H2,1H3,(H,27,28,29).
What are the key properties of 3-[[4-(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]-1,5-naphthyridine?
3-[[4-(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]-1,5-naphthyridine has a molecular weight of 451.99 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(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]-1,5-naphthyridine is sourced from PubChem (CID 89460808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).