4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C22H23FN8OS — CID 66550069

IUPAC4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SC)nc3)nc(N3CC4CCNC4C3)c12
InChIInChI=1S/C22H23FN8OS/c1-24-15-6-12(23)5-14-17-19(28-18(14)15)29-21(32-13-7-26-22(33-2)27-8-13)30-20(17)31-9-11-3-4-25-16(11)10-31/h5-8,11,16,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30)
InChIKeyQSPJFNPGHQGNRZ-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.39
Rot. Bonds5

About 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 66550069) has the molecular formula C22H23FN8OS and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID66550069
Molecular FormulaC22H23FN8OS
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SC)nc3)nc(N3CC4CCNC4C3)c12
InChIInChI=1S/C22H23FN8OS/c1-24-15-6-12(23)5-14-17-19(28-18(14)15)29-21(32-13-7-26-22(33-2)27-8-13)30-20(17)31-9-11-3-4-25-16(11)10-31/h5-8,11,16,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30)
InChIKeyQSPJFNPGHQGNRZ-UHFFFAOYSA-N
XLogP3.39
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 66550069) is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SC)nc3)nc(N3CC4CCNC4C3)c12.
What is the InChIKey of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is QSPJFNPGHQGNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8OS/c1-24-15-6-12(23)5-14-17-19(28-18(14)15)29-21(32-13-7-26-22(33-2)27-8-13)30-20(17)31-9-11-3-4-25-16(11)10-31/h5-8,11,16,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 466.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-N-methyl-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 66550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).