[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone

C24H26N6O2S — CID 118060691

IUPAC[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
SMILESCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCCCC1)C3
InChIInChI=1S/C24H26N6O2S/c1-32-19-11-17-15(12-27-29-17)9-18(19)28-22-21-16-6-5-14(24(31)30-7-3-2-4-8-30)10-20(16)33-23(21)26-13-25-22/h9,11-14H,2-8,10H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyYKZHRQHVPYAKKB-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.44
Rot. Bonds4

About [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone

[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone (PubChem CID 118060691) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
PubChem CID118060691
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
SMILESCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCCCC1)C3
InChIInChI=1S/C24H26N6O2S/c1-32-19-11-17-15(12-27-29-17)9-18(19)28-22-21-16-6-5-14(24(31)30-7-3-2-4-8-30)10-20(16)33-23(21)26-13-25-22/h9,11-14H,2-8,10H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyYKZHRQHVPYAKKB-UHFFFAOYSA-N
XLogP4.44
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone (CID 118060691) is [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone is COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCCCC1)C3.
What is the InChIKey of [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone?
The InChIKey is YKZHRQHVPYAKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-32-19-11-17-15(12-27-29-17)9-18(19)28-22-21-16-6-5-14(24(31)30-7-3-2-4-8-30)10-20(16)33-23(21)26-13-25-22/h9,11-14H,2-8,10H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone?
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone has a molecular weight of 462.58 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 118060691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).