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

C21H22N6O2S — CID 90015167

IUPACN-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCO)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C21H22N6O2S/c1-27(6-7-28)21(29)12-2-4-15-17(9-12)30-20-18(15)19(22-11-23-20)25-14-3-5-16-13(8-14)10-24-26-16/h3,5,8,10-12,28H,2,4,6-7,9H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyLITAFHZHVMXVEK-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.87
Rot. Bonds5

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

N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90015167) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90015167
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCO)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C21H22N6O2S/c1-27(6-7-28)21(29)12-2-4-15-17(9-12)30-20-18(15)19(22-11-23-20)25-14-3-5-16-13(8-14)10-24-26-16/h3,5,8,10-12,28H,2,4,6-7,9H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyLITAFHZHVMXVEK-UHFFFAOYSA-N
XLogP2.87
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
4-(1H-indazol-5-ylamino)-N-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695335
(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096257
(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096100
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)-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060845
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
(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096243
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate
CID 121408398
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-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

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(CCO)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is LITAFHZHVMXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-27(6-7-28)21(29)12-2-4-15-17(9-12)30-20-18(15)19(22-11-23-20)25-14-3-5-16-13(8-14)10-24-26-16/h3,5,8,10-12,28H,2,4,6-7,9H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90015167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).