[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C24H27N7OS — CID 72694636

IUPAC[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1
InChIInChI=1S/C24H27N7OS/c1-30-7-2-8-31(10-9-30)24(32)15-3-5-18-20(12-15)33-23-21(18)22(25-14-26-23)28-17-4-6-19-16(11-17)13-27-29-19/h4,6,11,13-15H,2-3,5,7-10,12H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyJGAIFODPQCWCMR-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.58
Rot. Bonds3

About [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 72694636) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID72694636
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1
InChIInChI=1S/C24H27N7OS/c1-30-7-2-8-31(10-9-30)24(32)15-3-5-18-20(12-15)33-23-21(18)22(25-14-26-23)28-17-4-6-19-16(11-17)13-27-29-19/h4,6,11,13-15H,2-3,5,7-10,12H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyJGAIFODPQCWCMR-UHFFFAOYSA-N
XLogP3.58
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118096205
methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096123
(4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118060909
(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
ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096054
2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 118060813
[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-(2-imidazol-1-ylethyl)piperazin-1-yl]-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 72694937
(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-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90032066
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-(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

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]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 72694636) is [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1.
What is the InChIKey of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JGAIFODPQCWCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-30-7-2-8-31(10-9-30)24(32)15-3-5-18-20(12-15)33-23-21(18)22(25-14-26-23)28-17-4-6-19-16(11-17)13-27-29-19/h4,6,11,13-15H,2-3,5,7-10,12H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of [4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 461.60 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 72694636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).