4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

C24H18N6S — CID 59130295

IUPAC4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc2c(CNc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cccc2c1
InChIInChI=1S/C24H18N6S/c1-2-7-19-15(4-1)5-3-6-16(19)13-25-24-28-21-10-11-31-22(21)23(29-24)27-18-8-9-20-17(12-18)14-26-30-20/h1-12,14H,13H2,(H,26,30)(H2,25,27,28,29)
InChIKeyQAGCBTSHBXBENJ-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.08
Rot. Bonds5

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

4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130295) has the molecular formula C24H18N6S and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130295
Molecular FormulaC24H18N6S
Molecular Weight422.52 g/mol
Exact Mass422.13
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1ccc2c(CNc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cccc2c1
InChIInChI=1S/C24H18N6S/c1-2-7-19-15(4-1)5-3-6-16(19)13-25-24-28-21-10-11-31-22(21)23(29-24)27-18-8-9-20-17(12-18)14-26-30-20/h1-12,14H,13H2,(H,26,30)(H2,25,27,28,29)
InChIKeyQAGCBTSHBXBENJ-UHFFFAOYSA-N
XLogP6.08
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130295) is 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1ccc2c(CNc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cccc2c1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QAGCBTSHBXBENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6S/c1-2-7-19-15(4-1)5-3-6-16(19)13-25-24-28-21-10-11-31-22(21)23(29-24)27-18-8-9-20-17(12-18)14-26-30-20/h1-12,14H,13H2,(H,26,30)(H2,25,27,28,29).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 422.52 g/mol, XLogP of 6.08, 5 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-(naphthalen-1-ylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).