6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine

C30H22N4OS — CID 3677252

IUPAC6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCc1nc(Nc2ccc(Oc3ccccc3)cc2)cc(-c2cncc(-c3cc4ccccc4s3)c2)n1
InChIInChI=1S/C30H22N4OS/c1-20-32-27(22-15-23(19-31-18-22)29-16-21-7-5-6-10-28(21)36-29)17-30(33-20)34-24-11-13-26(14-12-24)35-25-8-3-2-4-9-25/h2-19H,1H3,(H,32,33,34)
InChIKeyZLJAREVLXRFLQR-UHFFFAOYSA-N
MW486.60 g/mol
LogP8.26
Rot. Bonds6

About 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine

6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 3677252) has the molecular formula C30H22N4OS and a molecular weight of 486.60 g/mol. Its IUPAC name is 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
PubChem CID3677252
Molecular FormulaC30H22N4OS
Molecular Weight486.60 g/mol
Exact Mass486.15
IUPAC Name6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
SMILESCc1nc(Nc2ccc(Oc3ccccc3)cc2)cc(-c2cncc(-c3cc4ccccc4s3)c2)n1
InChIInChI=1S/C30H22N4OS/c1-20-32-27(22-15-23(19-31-18-22)29-16-21-7-5-6-10-28(21)36-29)17-30(33-20)34-24-11-13-26(14-12-24)35-25-8-3-2-4-9-25/h2-19H,1H3,(H,32,33,34)
InChIKeyZLJAREVLXRFLQR-UHFFFAOYSA-N
XLogP8.26
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine (CID 3677252) is 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine is Cc1nc(Nc2ccc(Oc3ccccc3)cc2)cc(-c2cncc(-c3cc4ccccc4s3)c2)n1.
What is the InChIKey of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
The InChIKey is ZLJAREVLXRFLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4OS/c1-20-32-27(22-15-23(19-31-18-22)29-16-21-7-5-6-10-28(21)36-29)17-30(33-20)34-24-11-13-26(14-12-24)35-25-8-3-2-4-9-25/h2-19H,1H3,(H,32,33,34).
What are the key properties of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine?
6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 486.60 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-2-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 3677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).