ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

C24H27FN8O2S — CID 155392418

IUPACethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(N3C[C@H]4[C@@H](C)[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C24H27FN8O2S/c1-4-35-22(34)16-9-36-24(28-16)32-23-30-20-18(12-5-11(25)6-15(27-3)19(12)29-20)21(31-23)33-8-13-10(2)17(33)7-14(13)26/h5-6,9-10,13-14,17,27H,4,7-8,26H2,1-3H3,(H2,28,29,30,31,32)/t10-,13+,14-,17+/m1/s1
InChIKeyQVLIDEDVFKIREO-NSOAYMTKSA-N
MW510.60 g/mol
LogP3.84
Rot. Bonds6

About ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155392418) has the molecular formula C24H27FN8O2S and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155392418
Molecular FormulaC24H27FN8O2S
Molecular Weight510.60 g/mol
Exact Mass510.20
IUPAC Nameethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2nc(N3C[C@H]4[C@@H](C)[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
InChIInChI=1S/C24H27FN8O2S/c1-4-35-22(34)16-9-36-24(28-16)32-23-30-20-18(12-5-11(25)6-15(27-3)19(12)29-20)21(31-23)33-8-13-10(2)17(33)7-14(13)26/h5-6,9-10,13-14,17,27H,4,7-8,26H2,1-3H3,(H2,28,29,30,31,32)/t10-,13+,14-,17+/m1/s1
InChIKeyQVLIDEDVFKIREO-NSOAYMTKSA-N
XLogP3.84
TPSA134.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 155392418) is ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nc(N3C[C@H]4[C@@H](C)[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1.
What is the InChIKey of ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QVLIDEDVFKIREO-NSOAYMTKSA-N. The full InChI is InChI=1S/C24H27FN8O2S/c1-4-35-22(34)16-9-36-24(28-16)32-23-30-20-18(12-5-11(25)6-15(27-3)19(12)29-20)21(31-23)33-8-13-10(2)17(33)7-14(13)26/h5-6,9-10,13-14,17,27H,4,7-8,26H2,1-3H3,(H2,28,29,30,31,32)/t10-,13+,14-,17+/m1/s1.
What are the key properties of ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155392418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).