4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine

C25H24FN7OS2 — CID 118350037

IUPAC4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4ncc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C25H24FN7OS2/c1-10-8-29-23(34-10)24-30-9-18(35-24)36-25-32-21(14-4-12-3-11(14)5-16(12)27)19-15-6-13(26)7-17(28-2)20(15)31-22(19)33-25/h6-9,11-12,14,16,28H,3-5,27H2,1-2H3,(H,31,32,33)/t11-,12-,14?,16-/m1/s1
InChIKeyFHPYDKNGLLBOMA-NZQXWLTISA-N
MW521.65 g/mol
LogP5.70
Rot. Bonds5

About 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine

4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 118350037) has the molecular formula C25H24FN7OS2 and a molecular weight of 521.65 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID118350037
Molecular FormulaC25H24FN7OS2
Molecular Weight521.65 g/mol
Exact Mass521.15
IUPAC Name4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4ncc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C25H24FN7OS2/c1-10-8-29-23(34-10)24-30-9-18(35-24)36-25-32-21(14-4-12-3-11(14)5-16(12)27)19-15-6-13(26)7-17(28-2)20(15)31-22(19)33-25/h6-9,11-12,14,16,28H,3-5,27H2,1-2H3,(H,31,32,33)/t11-,12-,14?,16-/m1/s1
InChIKeyFHPYDKNGLLBOMA-NZQXWLTISA-N
XLogP5.70
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 118350037) is 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(-c4ncc(C)o4)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is FHPYDKNGLLBOMA-NZQXWLTISA-N. The full InChI is InChI=1S/C25H24FN7OS2/c1-10-8-29-23(34-10)24-30-9-18(35-24)36-25-32-21(14-4-12-3-11(14)5-16(12)27)19-15-6-13(26)7-17(28-2)20(15)31-22(19)33-25/h6-9,11-12,14,16,28H,3-5,27H2,1-2H3,(H,31,32,33)/t11-,12-,14?,16-/m1/s1.
What are the key properties of 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine?
4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 521.65 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-N-methyl-2-[[2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 118350037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).