4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C26H21N7OS — CID 71097186

IUPAC4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1ccc(Oc2ccc(Nc3nc(N(C)c4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cn1
InChIInChI=1S/C26H21N7OS/c1-16-3-7-21(15-27-16)34-20-8-4-18(5-9-20)29-26-30-23-11-12-35-24(23)25(31-26)33(2)19-6-10-22-17(13-19)14-28-32-22/h3-15H,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyBWGVAFDJKJKHAJ-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.57
Rot. Bonds6

About 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 71097186) has the molecular formula C26H21N7OS and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID71097186
Molecular FormulaC26H21N7OS
Molecular Weight479.57 g/mol
Exact Mass479.15
IUPAC Name4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1ccc(Oc2ccc(Nc3nc(N(C)c4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cn1
InChIInChI=1S/C26H21N7OS/c1-16-3-7-21(15-27-16)34-20-8-4-18(5-9-20)29-26-30-23-11-12-35-24(23)25(31-26)33(2)19-6-10-22-17(13-19)14-28-32-22/h3-15H,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyBWGVAFDJKJKHAJ-UHFFFAOYSA-N
XLogP6.57
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 71097186) is 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is Cc1ccc(Oc2ccc(Nc3nc(N(C)c4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cn1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BWGVAFDJKJKHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7OS/c1-16-3-7-21(15-27-16)34-20-8-4-18(5-9-20)29-26-30-23-11-12-35-24(23)25(31-26)33(2)19-6-10-22-17(13-19)14-28-32-22/h3-15H,1-2H3,(H,28,32)(H,29,30,31).
What are the key properties of 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 479.57 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-4-N-methyl-2-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71097186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).