1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine

C25H21N5O2S — CID 18383085

IUPAC1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCOc1ccc(Nc2ccc(Nc3ncnc4cc(-c5ccc(OC)nc5)sc34)cc2)cc1
InChIInChI=1S/C25H21N5O2S/c1-31-20-10-8-18(9-11-20)29-17-4-6-19(7-5-17)30-25-24-21(27-15-28-25)13-22(33-24)16-3-12-23(32-2)26-14-16/h3-15,29H,1-2H3,(H,27,28,30)
InChIKeyQBRPEEWIGUOGKX-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.26
Rot. Bonds7

About 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine

1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 18383085) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID18383085
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCOc1ccc(Nc2ccc(Nc3ncnc4cc(-c5ccc(OC)nc5)sc34)cc2)cc1
InChIInChI=1S/C25H21N5O2S/c1-31-20-10-8-18(9-11-20)29-17-4-6-19(7-5-17)30-25-24-21(27-15-28-25)13-22(33-24)16-3-12-23(32-2)26-14-16/h3-15,29H,1-2H3,(H,27,28,30)
InChIKeyQBRPEEWIGUOGKX-UHFFFAOYSA-N
XLogP6.26
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine (CID 18383085) is 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine is COc1ccc(Nc2ccc(Nc3ncnc4cc(-c5ccc(OC)nc5)sc34)cc2)cc1.
What is the InChIKey of 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is QBRPEEWIGUOGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-31-20-10-8-18(9-11-20)29-17-4-6-19(7-5-17)30-25-24-21(27-15-28-25)13-22(33-24)16-3-12-23(32-2)26-14-16/h3-15,29H,1-2H3,(H,27,28,30).
What are the key properties of 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine?
1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 455.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methoxyphenyl)-4-N-[6-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 18383085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).