6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione

C21H21FN8O2S — CID 90066185

IUPAC6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cc(=O)[nH]c(=O)[nH]3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C21H21FN8O2S/c1-24-13-4-9(22)3-11-16-18(27-17(11)13)28-21(33-15-6-14(31)25-20(32)26-15)29-19(16)30-7-8-2-10(30)5-12(8)23/h3-4,6,8,10,12,24H,2,5,7,23H2,1H3,(H,27,28,29)(H2,25,26,31,32)
InChIKeyTWIBUJNTOYRXLQ-UHFFFAOYSA-N
MW468.52 g/mol
LogP1.75
Rot. Bonds4

About 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione

6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione (PubChem CID 90066185) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione
PubChem CID90066185
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cc(=O)[nH]c(=O)[nH]3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C21H21FN8O2S/c1-24-13-4-9(22)3-11-16-18(27-17(11)13)28-21(33-15-6-14(31)25-20(32)26-15)29-19(16)30-7-8-2-10(30)5-12(8)23/h3-4,6,8,10,12,24H,2,5,7,23H2,1H3,(H,27,28,29)(H2,25,26,31,32)
InChIKeyTWIBUJNTOYRXLQ-UHFFFAOYSA-N
XLogP1.75
TPSA148.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione (CID 90066185) is 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione is CNc1cc(F)cc2c1[nH]c1nc(Sc3cc(=O)[nH]c(=O)[nH]3)nc(N3CC4CC3CC4N)c12.
What is the InChIKey of 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione?
The InChIKey is TWIBUJNTOYRXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/c1-24-13-4-9(22)3-11-16-18(27-17(11)13)28-21(33-15-6-14(31)25-20(32)26-15)29-19(16)30-7-8-2-10(30)5-12(8)23/h3-4,6,8,10,12,24H,2,5,7,23H2,1H3,(H,27,28,29)(H2,25,26,31,32).
What are the key properties of 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione?
6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione has a molecular weight of 468.52 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 90066185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).