4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C21H21BrN6OS — CID 72943503

IUPAC4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4CC3CCCCC3)csc12
InChIInChI=1S/C21H21BrN6OS/c22-19-16-14(26-21(29)13-10-30-18-17(13)24-11-25-20(18)23)7-4-8-15(16)28(27-19)9-12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2,(H,26,29)(H2,23,24,25)
InChIKeyHVWAKTUCDXJJME-UHFFFAOYSA-N
MW485.41 g/mol
LogP5.22
Rot. Bonds4

About 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72943503) has the molecular formula C21H21BrN6OS and a molecular weight of 485.41 g/mol. Its IUPAC name is 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72943503
Molecular FormulaC21H21BrN6OS
Molecular Weight485.41 g/mol
Exact Mass484.07
IUPAC Name4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4CC3CCCCC3)csc12
InChIInChI=1S/C21H21BrN6OS/c22-19-16-14(26-21(29)13-10-30-18-17(13)24-11-25-20(18)23)7-4-8-15(16)28(27-19)9-12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2,(H,26,29)(H2,23,24,25)
InChIKeyHVWAKTUCDXJJME-UHFFFAOYSA-N
XLogP5.22
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72943503) is 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4CC3CCCCC3)csc12.
What is the InChIKey of 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is HVWAKTUCDXJJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6OS/c22-19-16-14(26-21(29)13-10-30-18-17(13)24-11-25-20(18)23)7-4-8-15(16)28(27-19)9-12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2,(H,26,29)(H2,23,24,25).
What are the key properties of 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 485.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-bromo-1-(cyclohexylmethyl)indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72943503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).