methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate

C23H23FN6O2S2 — CID 118350061

IUPACmethyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H23FN6O2S2/c1-26-15-7-11(24)6-13-17-19(12-4-10-3-9(12)5-14(10)25)29-23(30-20(17)28-18(13)15)34-16-8-27-21(33-16)22(31)32-2/h6-10,12,14,26H,3-5,25H2,1-2H3,(H,28,29,30)/t9-,10-,12?,14-/m1/s1
InChIKeyVCQVMBIFZZNLJH-QTQSFLCGSA-N
MW498.61 g/mol
LogP4.53
Rot. Bonds5

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

methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (PubChem CID 118350061) has the molecular formula C23H23FN6O2S2 and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
PubChem CID118350061
Molecular FormulaC23H23FN6O2S2
Molecular Weight498.61 g/mol
Exact Mass498.13
IUPAC Namemethyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C23H23FN6O2S2/c1-26-15-7-11(24)6-13-17-19(12-4-10-3-9(12)5-14(10)25)29-23(30-20(17)28-18(13)15)34-16-8-27-21(33-16)22(31)32-2/h6-10,12,14,26H,3-5,25H2,1-2H3,(H,28,29,30)/t9-,10-,12?,14-/m1/s1
InChIKeyVCQVMBIFZZNLJH-QTQSFLCGSA-N
XLogP4.53
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (CID 118350061) is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is CNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C(=O)OC)s3)nc(C3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The InChIKey is VCQVMBIFZZNLJH-QTQSFLCGSA-N. The full InChI is InChI=1S/C23H23FN6O2S2/c1-26-15-7-11(24)6-13-17-19(12-4-10-3-9(12)5-14(10)25)29-23(30-20(17)28-18(13)15)34-16-8-27-21(33-16)22(31)32-2/h6-10,12,14,26H,3-5,25H2,1-2H3,(H,28,29,30)/t9-,10-,12?,14-/m1/s1.
What are the key properties of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-bicyclo[2.2.1]heptanyl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 118350061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).