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

C21H18N6OS — CID 10150809

IUPAC4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H18N6OS/c1-28-16-5-2-13(3-6-16)11-22-21-25-18-8-9-29-19(18)20(26-21)24-15-4-7-17-14(10-15)12-23-27-17/h2-10,12H,11H2,1H3,(H,23,27)(H2,22,24,25,26)
InChIKeyOUTCYYYAEXRMSX-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.93
Rot. Bonds6

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

4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10150809) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10150809
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H18N6OS/c1-28-16-5-2-13(3-6-16)11-22-21-25-18-8-9-29-19(18)20(26-21)24-15-4-7-17-14(10-15)12-23-27-17/h2-10,12H,11H2,1H3,(H,23,27)(H2,22,24,25,26)
InChIKeyOUTCYYYAEXRMSX-UHFFFAOYSA-N
XLogP4.93
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 10150809) is 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is OUTCYYYAEXRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-28-16-5-2-13(3-6-16)11-22-21-25-18-8-9-29-19(18)20(26-21)24-15-4-7-17-14(10-15)12-23-27-17/h2-10,12H,11H2,1H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 402.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10150809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).