5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine

C25H25FN8OS — CID 155370959

IUPAC5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4sc(N)nc4c3)nc(N3C[C@H]4CC[C@@H](N)[C@H]4C3)c12
InChIInChI=1S/C25H25FN8OS/c1-29-18-7-12(26)6-14-20-22(31-21(14)18)32-25(35-13-3-5-19-17(8-13)30-24(28)36-19)33-23(20)34-9-11-2-4-16(27)15(11)10-34/h3,5-8,11,15-16,29H,2,4,9-10,27H2,1H3,(H2,28,30)(H,31,32,33)/t11-,15+,16-/m1/s1
InChIKeyAZQBMGHMBUJZRA-XFBWCDHKSA-N
MW504.60 g/mol
LogP4.45
Rot. Bonds4

About 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine

5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 155370959) has the molecular formula C25H25FN8OS and a molecular weight of 504.60 g/mol. Its IUPAC name is 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine
PubChem CID155370959
Molecular FormulaC25H25FN8OS
Molecular Weight504.60 g/mol
Exact Mass504.19
IUPAC Name5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4sc(N)nc4c3)nc(N3C[C@H]4CC[C@@H](N)[C@H]4C3)c12
InChIInChI=1S/C25H25FN8OS/c1-29-18-7-12(26)6-14-20-22(31-21(14)18)32-25(35-13-3-5-19-17(8-13)30-24(28)36-19)33-23(20)34-9-11-2-4-16(27)15(11)10-34/h3,5-8,11,15-16,29H,2,4,9-10,27H2,1H3,(H2,28,30)(H,31,32,33)/t11-,15+,16-/m1/s1
InChIKeyAZQBMGHMBUJZRA-XFBWCDHKSA-N
XLogP4.45
TPSA131.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370937
[5-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol
CID 155370759
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-tert-butylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 149323476
1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol
CID 90066430
3-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 122450726
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(5-methylsulfinyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 155371018
4-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066576
4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 144589992
3-[6-fluoro-8-(methylamino)-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexane-1,6-diamine
CID 155370996
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370962
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370943

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine (CID 155370959) is 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4sc(N)nc4c3)nc(N3C[C@H]4CC[C@@H](N)[C@H]4C3)c12.
What is the InChIKey of 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is AZQBMGHMBUJZRA-XFBWCDHKSA-N. The full InChI is InChI=1S/C25H25FN8OS/c1-29-18-7-12(26)6-14-20-22(31-21(14)18)32-25(35-13-3-5-19-17(8-13)30-24(28)36-19)33-23(20)34-9-11-2-4-16(27)15(11)10-34/h3,5-8,11,15-16,29H,2,4,9-10,27H2,1H3,(H2,28,30)(H,31,32,33)/t11-,15+,16-/m1/s1.
What are the key properties of 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine?
5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 504.60 g/mol, XLogP of 4.45, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155370959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).