1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea

C60H64N22O5S3 — CID 158899748

IUPAC1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2ccc(-c3cn(C(C)C)c4ncnc(N)c34)cc2s1.CNC(=O)Nc1nc2ccc(-c3cn(C4CCN(C(C)=O)CC4)c4ncnc(N)c34)cc2s1.CNC(=O)Nc1nc2ccc(-c3cn(C4CCOCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C22H24N8O2S.C20H21N7O2S.C18H19N7OS/c1-12(31)29-7-5-14(6-8-29)30-10-15(18-19(23)25-11-26-20(18)30)13-3-4-16-17(9-13)33-22(27-16)28-21(32)24-2;1-22-19(28)26-20-25-14-3-2-11(8-15(14)30-20)13-9-27(12-4-6-29-7-5-12)18-16(13)17(21)23-10-24-18;1-9(2)25-7-11(14-15(19)21-8-22-16(14)25)10-4-5-12-13(6-10)27-18(23-12)24-17(26)20-3/h3-4,9-11,14H,5-8H2,1-2H3,(H2,23,25,26)(H2,24,27,28,32);2-3,8-10,12H,4-7H2,1H3,(H2,21,23,24)(H2,22,25,26,28);4-9H,1-3H3,(H2,19,21,22)(H2,20,23,24,26)
InChIKeyJFHAEIFSVWDBJI-UHFFFAOYSA-N
MW1269.52 g/mol
LogP10.24
Rot. Bonds9

About 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea

1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea (PubChem CID 158899748) has the molecular formula C60H64N22O5S3 and a molecular weight of 1269.52 g/mol. Its IUPAC name is 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea
PubChem CID158899748
Molecular FormulaC60H64N22O5S3
Molecular Weight1269.52 g/mol
Exact Mass1268.46
IUPAC Name1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc2ccc(-c3cn(C(C)C)c4ncnc(N)c34)cc2s1.CNC(=O)Nc1nc2ccc(-c3cn(C4CCN(C(C)=O)CC4)c4ncnc(N)c34)cc2s1.CNC(=O)Nc1nc2ccc(-c3cn(C4CCOCC4)c4ncnc(N)c34)cc2s1
InChIInChI=1S/C22H24N8O2S.C20H21N7O2S.C18H19N7OS/c1-12(31)29-7-5-14(6-8-29)30-10-15(18-19(23)25-11-26-20(18)30)13-3-4-16-17(9-13)33-22(27-16)28-21(32)24-2;1-22-19(28)26-20-25-14-3-2-11(8-15(14)30-20)13-9-27(12-4-6-29-7-5-12)18-16(13)17(21)23-10-24-18;1-9(2)25-7-11(14-15(19)21-8-22-16(14)25)10-4-5-12-13(6-10)27-18(23-12)24-17(26)20-3/h3-4,9-11,14H,5-8H2,1-2H3,(H2,23,25,26)(H2,24,27,28,32);2-3,8-10,12H,4-7H2,1H3,(H2,21,23,24)(H2,22,25,26,28);4-9H,1-3H3,(H2,19,21,22)(H2,20,23,24,26)
InChIKeyJFHAEIFSVWDBJI-UHFFFAOYSA-N
XLogP10.24
TPSA361.79 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.52
LogP ≤ 510.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea with MolForge

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Related Compounds

Cyclopropylmethyl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 159257352
Cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 165039423
1-(6-(4-amino-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzo[d]thiazol-2-yl)-3-methylurea
CID 44225401
1-[6-[7-(1-Acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea
CID 44225871
N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310744
N-[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 157299656
6-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine;N-[6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;6-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
CID 157422584
1-[6-[7-(1-Acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;methane
CID 157621252
tert-butyl N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamate;3-methyl-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-imine;N-methyl-6-(4-methyl-2H-pyridin-2-ylium-5-yl)-1,3-benzothiazol-2-amine;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine
CID 157684895
Oxan-4-yl 6-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 157797161
Cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;cyclopropylmethyl 6-[2-(methylcarbamoylamino)imidazo[1,2-a]pyridin-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;cyclopropylmethyl 6-[2-(methylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 157909472
4-amino-2-butoxy-7-[[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3-thiazol-5-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-thiazol-5-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[[4-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157993184

Frequently Asked Questions

What is the IUPAC name of 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea?
The IUPAC name of 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea (CID 158899748) is 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea.
What is the SMILES notation for 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea?
The canonical SMILES for 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea is CNC(=O)Nc1nc2ccc(-c3cn(C(C)C)c4ncnc(N)c34)cc2s1.CNC(=O)Nc1nc2ccc(-c3cn(C4CCN(C(C)=O)CC4)c4ncnc(N)c34)cc2s1.CNC(=O)Nc1nc2ccc(-c3cn(C4CCOCC4)c4ncnc(N)c34)cc2s1.
What is the InChIKey of 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea?
The InChIKey is JFHAEIFSVWDBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S.C20H21N7O2S.C18H19N7OS/c1-12(31)29-7-5-14(6-8-29)30-10-15(18-19(23)25-11-26-20(18)30)13-3-4-16-17(9-13)33-22(27-16)28-21(32)24-2;1-22-19(28)26-20-25-14-3-2-11(8-15(14)30-20)13-9-27(12-4-6-29-7-5-12)18-16(13)17(21)23-10-24-18;1-9(2)25-7-11(14-15(19)21-8-22-16(14)25)10-4-5-12-13(6-10)27-18(23-12)24-17(26)20-3/h3-4,9-11,14H,5-8H2,1-2H3,(H2,23,25,26)(H2,24,27,28,32);2-3,8-10,12H,4-7H2,1H3,(H2,21,23,24)(H2,22,25,26,28);4-9H,1-3H3,(H2,19,21,22)(H2,20,23,24,26).
What are the key properties of 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea?
1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea has a molecular weight of 1269.52 g/mol, XLogP of 10.24, 9 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[7-(1-acetylpiperidin-4-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-methylurea;1-[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzothiazol-2-yl]-3-methylurea is sourced from PubChem (CID 158899748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).