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

C24H22ClN7OS — CID 118061317

IUPAC4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccnc1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C24H21N7OS.ClH/c32-23(26-11-14-2-1-7-25-10-14)15-3-5-18-20(9-15)33-24-21(18)22(27-13-28-24)30-17-4-6-19-16(8-17)12-29-31-19;/h1-2,4,6-8,10,12-13,15H,3,5,9,11H2,(H,26,32)(H,29,31)(H,27,28,30);1H
InChIKeyJTBQBUCCBASKHV-UHFFFAOYSA-N
MW492.01 g/mol
LogP4.55
Rot. Bonds5

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

4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride (PubChem CID 118061317) has the molecular formula C24H22ClN7OS and a molecular weight of 492.01 g/mol. Its IUPAC name is 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride
PubChem CID118061317
Molecular FormulaC24H22ClN7OS
Molecular Weight492.01 g/mol
Exact Mass491.13
IUPAC Name4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccnc1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C24H21N7OS.ClH/c32-23(26-11-14-2-1-7-25-10-14)15-3-5-18-20(9-15)33-24-21(18)22(27-13-28-24)30-17-4-6-19-16(8-17)12-29-31-19;/h1-2,4,6-8,10,12-13,15H,3,5,9,11H2,(H,26,32)(H,29,31)(H,27,28,30);1H
InChIKeyJTBQBUCCBASKHV-UHFFFAOYSA-N
XLogP4.55
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride with MolForge

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Related Compounds

4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695336
4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90032066
N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
N-[3-(dimethylamino)propyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695338
[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)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695047
N-ethyl-4-(1H-indazol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060720
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
[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
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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride?
The IUPAC name of 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) is 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride.
What is the SMILES notation for 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride?
The canonical SMILES for 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride is Cl.O=C(NCc1cccnc1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride?
The InChIKey is JTBQBUCCBASKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7OS.ClH/c32-23(26-11-14-2-1-7-25-10-14)15-3-5-18-20(9-15)33-24-21(18)22(27-13-28-24)30-17-4-6-19-16(8-17)12-29-31-19;/h1-2,4,6-8,10,12-13,15H,3,5,9,11H2,(H,26,32)(H,29,31)(H,27,28,30);1H.
What are the key properties of 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride?
4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride has a molecular weight of 492.01 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride is sourced from PubChem (CID 118061317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).