4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C26H24N6OS — CID 72695336

IUPAC4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C26H24N6OS/c33-25(27-11-10-16-4-2-1-3-5-16)17-6-8-20-22(13-17)34-26-23(20)24(28-15-29-26)31-19-7-9-21-18(12-19)14-30-32-21/h1-5,7,9,12,14-15,17H,6,8,10-11,13H2,(H,27,33)(H,30,32)(H,28,29,31)
InChIKeyXJYPXLQQUTWACI-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.78
Rot. Bonds6

About 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 72695336) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID72695336
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C26H24N6OS/c33-25(27-11-10-16-4-2-1-3-5-16)17-6-8-20-22(13-17)34-26-23(20)24(28-15-29-26)31-19-7-9-21-18(12-19)14-30-32-21/h1-5,7,9,12,14-15,17H,6,8,10-11,13H2,(H,27,33)(H,30,32)(H,28,29,31)
InChIKeyXJYPXLQQUTWACI-UHFFFAOYSA-N
XLogP4.78
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337
N-[3-(dimethylamino)propyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695338
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride
CID 118061317
4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695047
4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90032066
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate
CID 121408413
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 72694831
4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060888
(4-hydroxypiperidin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 72695840
N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015167
(7S)-N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096264

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 72695336) is 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NCCc1ccccc1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is XJYPXLQQUTWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c33-25(27-11-10-16-4-2-1-3-5-16)17-6-8-20-22(13-17)34-26-23(20)24(28-15-29-26)31-19-7-9-21-18(12-19)14-30-32-21/h1-5,7,9,12,14-15,17H,6,8,10-11,13H2,(H,27,33)(H,30,32)(H,28,29,31).
What are the key properties of 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72695336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).