4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine

C22H19IN6S — CID 89329732

IUPAC4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1CI
InChIInChI=1S/C22H19IN6S/c1-13-2-3-14(8-15(13)10-23)11-24-22-27-19-6-7-30-20(19)21(28-22)26-17-4-5-18-16(9-17)12-25-29-18/h2-9,12H,10-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyRNIMRCMKCMGOGJ-UHFFFAOYSA-N
MW526.41 g/mol
LogP6.17
Rot. Bonds6

About 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 89329732) has the molecular formula C22H19IN6S and a molecular weight of 526.41 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID89329732
Molecular FormulaC22H19IN6S
Molecular Weight526.41 g/mol
Exact Mass526.04
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1CI
InChIInChI=1S/C22H19IN6S/c1-13-2-3-14(8-15(13)10-23)11-24-22-27-19-6-7-30-20(19)21(28-22)26-17-4-5-18-16(9-17)12-25-29-18/h2-9,12H,10-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyRNIMRCMKCMGOGJ-UHFFFAOYSA-N
XLogP6.17
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 89329732) is 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is Cc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1CI.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is RNIMRCMKCMGOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN6S/c1-13-2-3-14(8-15(13)10-23)11-24-22-27-19-6-7-30-20(19)21(28-22)26-17-4-5-18-16(9-17)12-25-29-18/h2-9,12H,10-11H2,1H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 526.41 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-[[3-(iodomethyl)-4-methylphenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 89329732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).