N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

C47H31N11O2S2 — CID 90792064

IUPACN-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(-c2ncc(-c3cc4cc(-c5nccnc5Oc5ccc(Nc6nc7ccccc7s6)cc5)cnc4[nH]3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C47H31N11O2S2/c1-27-10-11-28(24-50-27)41-45(60-34-18-14-32(15-19-34)54-47-58-36-7-3-5-9-40(36)62-47)56-38(26-51-41)37-23-29-22-30(25-52-43(29)55-37)42-44(49-21-20-48-42)59-33-16-12-31(13-17-33)53-46-57-35-6-2-4-8-39(35)61-46/h2-26H,1H3,(H,52,55)(H,53,57)(H,54,58)
InChIKeyGAPDSAHWBJUHEG-UHFFFAOYSA-N
MW845.97 g/mol
LogP12.14
Rot. Bonds11

About N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 90792064) has the molecular formula C47H31N11O2S2 and a molecular weight of 845.97 g/mol. Its IUPAC name is N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
PubChem CID90792064
Molecular FormulaC47H31N11O2S2
Molecular Weight845.97 g/mol
Exact Mass845.21
IUPAC NameN-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(-c2ncc(-c3cc4cc(-c5nccnc5Oc5ccc(Nc6nc7ccccc7s6)cc5)cnc4[nH]3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C47H31N11O2S2/c1-27-10-11-28(24-50-27)41-45(60-34-18-14-32(15-19-34)54-47-58-36-7-3-5-9-40(36)62-47)56-38(26-51-41)37-23-29-22-30(25-52-43(29)55-37)42-44(49-21-20-48-42)59-33-16-12-31(13-17-33)53-46-57-35-6-2-4-8-39(35)61-46/h2-26H,1H3,(H,52,55)(H,53,57)(H,54,58)
InChIKeyGAPDSAHWBJUHEG-UHFFFAOYSA-N
XLogP12.14
TPSA161.43 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.97
LogP ≤ 512.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[4-[(3-Methoxy[2,3'-bipyridin]-2'-yl)oxy]phenyl]-2-benzothiazolamine
CID 59327237
2-[6-amino-4-[2-(1-methylimidazol-2-yl)-6-phenyl-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypyridin-2-yl]-N-(2-methoxyethyl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine
CID 142506349
US10022387, Example 6
CID 122447557
2-(5-benzo[b]thiophen-3-yl-1H-imidazol-2-yl)-4-methoxy-7-morpholin-4-yl-benzothiazole
CID 11328365
N-[3-phenylmethoxy-5-[piperidin-4-yl(pyridin-2-yl)methyl]sulfanyl-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 16661447
4-methoxy-2-[5-(3-methyl-benzo[b]thiophen-2-yl)-1H-imidazol-2-yl]-7-morpholin-4-yl-benzothiazole
CID 21919212
trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 25121661
4-[5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25260893
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-amine
CID 44253178
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazol-2-amine
CID 44253462
N-[4-[3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 46209273
N-[(1S)-1-cyclohexylethyl]-6-[[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 57725529

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (CID 90792064) is N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is Cc1ccc(-c2ncc(-c3cc4cc(-c5nccnc5Oc5ccc(Nc6nc7ccccc7s6)cc5)cnc4[nH]3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1.
What is the InChIKey of N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The InChIKey is GAPDSAHWBJUHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N11O2S2/c1-27-10-11-28(24-50-27)41-45(60-34-18-14-32(15-19-34)54-47-58-36-7-3-5-9-40(36)62-47)56-38(26-51-41)37-23-29-22-30(25-52-43(29)55-37)42-44(49-21-20-48-42)59-33-16-12-31(13-17-33)53-46-57-35-6-2-4-8-39(35)61-46/h2-26H,1H3,(H,52,55)(H,53,57)(H,54,58).
What are the key properties of N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 845.97 g/mol, XLogP of 12.14, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 90792064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).