[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate

C23H26N6O3S — CID 121408398

IUPAC[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate
SMILESCN(CCCCO)C(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C23H26N6O3S/c1-29(8-2-3-9-30)23(31)32-16-5-6-17-19(11-16)33-22-20(17)21(24-13-25-22)27-15-4-7-18-14(10-15)12-26-28-18/h4,7,10,12-13,16,30H,2-3,5-6,8-9,11H2,1H3,(H,26,28)(H,24,25,27)
InChIKeyQRIGDZLTWRWPMC-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.01
Rot. Bonds7

About [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate (PubChem CID 121408398) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate
PubChem CID121408398
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate
SMILESCN(CCCCO)C(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C23H26N6O3S/c1-29(8-2-3-9-30)23(31)32-16-5-6-17-19(11-16)33-22-20(17)21(24-13-25-22)27-15-4-7-18-14(10-15)12-26-28-18/h4,7,10,12-13,16,30H,2-3,5-6,8-9,11H2,1H3,(H,26,28)(H,24,25,27)
InChIKeyQRIGDZLTWRWPMC-UHFFFAOYSA-N
XLogP4.01
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate
CID 121408454
(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
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
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-benzylcarbamate
CID 121408413
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-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 121408476
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-ethyl-N-methylcarbamate
CID 121408438
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
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(2-methylphenyl)carbamate
CID 121408426
(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
N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337

Frequently Asked Questions

What is the IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate?
The IUPAC name of [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) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate.
What is the SMILES notation for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate?
The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate is CN(CCCCO)C(=O)OC1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate?
The InChIKey is QRIGDZLTWRWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-29(8-2-3-9-30)23(31)32-16-5-6-17-19(11-16)33-22-20(17)21(24-13-25-22)27-15-4-7-18-14(10-15)12-26-28-18/h4,7,10,12-13,16,30H,2-3,5-6,8-9,11H2,1H3,(H,26,28)(H,24,25,27).
What are the key properties of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate?
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate has a molecular weight of 466.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate is sourced from PubChem (CID 121408398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).