[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

C25H30N8O2S — CID 121408476

IUPAC[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
SMILESCN1CCN(CCNC(=O)OC2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1
InChIInChI=1S/C25H30N8O2S/c1-32-8-10-33(11-9-32)7-6-26-25(34)35-18-3-4-19-21(13-18)36-24-22(19)23(27-15-28-24)30-17-2-5-20-16(12-17)14-29-31-20/h2,5,12,14-15,18H,3-4,6-11,13H2,1H3,(H,26,34)(H,29,31)(H,27,28,30)
InChIKeyCRIOHMLHVUHJSQ-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.14
Rot. Bonds6

About [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

[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 (PubChem CID 121408476) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 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-[2-(4-methylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name[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
PubChem CID121408476
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC Name[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
SMILESCN1CCN(CCNC(=O)OC2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1
InChIInChI=1S/C25H30N8O2S/c1-32-8-10-33(11-9-32)7-6-26-25(34)35-18-3-4-19-21(13-18)36-24-22(19)23(27-15-28-24)30-17-2-5-20-16(12-17)14-29-31-20/h2,5,12,14-15,18H,3-4,6-11,13H2,1H3,(H,26,34)(H,29,31)(H,27,28,30)
InChIKeyCRIOHMLHVUHJSQ-UHFFFAOYSA-N
XLogP3.14
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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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-[2-(2-oxoimidazolidin-1-yl)ethyl]carbamate
CID 121408376
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
CID 121408498
[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] N-(2-methylphenyl)carbamate
CID 121408426
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-[2-(4-fluorophenyl)propan-2-yl]carbamate
CID 121408469
[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
[(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
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate
CID 121408454
[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
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
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
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

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-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of [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) is [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.
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-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for [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 is CN1CCN(CCNC(=O)OC2CCc3c(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] N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is CRIOHMLHVUHJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-32-8-10-33(11-9-32)7-6-26-25(34)35-18-3-4-19-21(13-18)36-24-22(19)23(27-15-28-24)30-17-2-5-20-16(12-17)14-29-31-20/h2,5,12,14-15,18H,3-4,6-11,13H2,1H3,(H,26,34)(H,29,31)(H,27,28,30).
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-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
[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 has a molecular weight of 506.64 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-(4-methylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 121408476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).