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

C22H22FN7O2S2 — CID 90066340

IUPACmethyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C22H22FN7O2S2/c1-25-14-5-10(23)4-12-16-18(27-17(12)14)28-22(34-15-7-26-20(33-15)21(31)32-2)29-19(16)30-8-9-3-11(30)6-13(9)24/h4-5,7,9,11,13,25H,3,6,8,24H2,1-2H3,(H,27,28,29)/t9-,11-,13-/m1/s1
InChIKeyGXSJTMUUEWKPIC-IRUJWGPZSA-N
MW499.60 g/mol
LogP3.61
Rot. Bonds5

About methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (PubChem CID 90066340) has the molecular formula C22H22FN7O2S2 and a molecular weight of 499.60 g/mol. Its IUPAC name is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate
PubChem CID90066340
Molecular FormulaC22H22FN7O2S2
Molecular Weight499.60 g/mol
Exact Mass499.13
IUPAC Namemethyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
InChIInChI=1S/C22H22FN7O2S2/c1-25-14-5-10(23)4-12-16-18(27-17(12)14)28-22(34-15-7-26-20(33-15)21(31)32-2)29-19(16)30-8-9-3-11(30)6-13(9)24/h4-5,7,9,11,13,25H,3,6,8,24H2,1-2H3,(H,27,28,29)/t9-,11-,13-/m1/s1
InChIKeyGXSJTMUUEWKPIC-IRUJWGPZSA-N
XLogP3.61
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate (CID 90066340) is methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-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(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.
What is the InChIKey of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate?
The InChIKey is GXSJTMUUEWKPIC-IRUJWGPZSA-N. The full InChI is InChI=1S/C22H22FN7O2S2/c1-25-14-5-10(23)4-12-16-18(27-17(12)14)28-22(34-15-7-26-20(33-15)21(31)32-2)29-19(16)30-8-9-3-11(30)6-13(9)24/h4-5,7,9,11,13,25H,3,6,8,24H2,1-2H3,(H,27,28,29)/t9-,11-,13-/m1/s1.
What are the key properties of methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-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-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate has a molecular weight of 499.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]sulfanyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 90066340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).