4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C21H20BrFN6S2 — CID 118350079

IUPAC4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(Br)cs3)nc(C3CC4CC(N)C4C3)c12
InChIInChI=1S/C21H20BrFN6S2/c1-25-14-6-10(23)5-12-16-17(9-2-8-4-13(24)11(8)3-9)28-20(29-19(16)27-18(12)14)31-21-26-15(22)7-30-21/h5-9,11,13,25H,2-4,24H2,1H3,(H,27,28,29)
InChIKeyMWTGJCXDIUWJJM-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.50
Rot. Bonds4

About 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 118350079) has the molecular formula C21H20BrFN6S2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID118350079
Molecular FormulaC21H20BrFN6S2
Molecular Weight519.47 g/mol
Exact Mass518.04
IUPAC Name4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3nc(Br)cs3)nc(C3CC4CC(N)C4C3)c12
InChIInChI=1S/C21H20BrFN6S2/c1-25-14-6-10(23)5-12-16-17(9-2-8-4-13(24)11(8)3-9)28-20(29-19(16)27-18(12)14)31-21-26-15(22)7-30-21/h5-9,11,13,25H,2-4,24H2,1H3,(H,27,28,29)
InChIKeyMWTGJCXDIUWJJM-UHFFFAOYSA-N
XLogP5.50
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 118350079) is 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Sc3nc(Br)cs3)nc(C3CC4CC(N)C4C3)c12.
What is the InChIKey of 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is MWTGJCXDIUWJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6S2/c1-25-14-6-10(23)5-12-16-17(9-2-8-4-13(24)11(8)3-9)28-20(29-19(16)27-18(12)14)31-21-26-15(22)7-30-21/h5-9,11,13,25H,2-4,24H2,1H3,(H,27,28,29).
What are the key properties of 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 519.47 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-bicyclo[3.2.0]heptanyl)-2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 118350079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).