6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol

C26H28N4O — CID 70866594

IUPAC6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C(c3ccc(O)cn3)C(C)(C)C)cc2)cn1
InChIInChI=1S/C26H28N4O/c1-17-6-7-18(2)30(17)25-28-14-21(15-29-25)19-8-10-20(11-9-19)24(26(3,4)5)23-13-12-22(31)16-27-23/h6-16,24,31H,1-5H3
InChIKeyFHOBLAAWEHDYJD-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.83
Rot. Bonds4

About 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol

6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol (PubChem CID 70866594) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol.

Molecular Properties

Compound Name6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol
PubChem CID70866594
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C(c3ccc(O)cn3)C(C)(C)C)cc2)cn1
InChIInChI=1S/C26H28N4O/c1-17-6-7-18(2)30(17)25-28-14-21(15-29-25)19-8-10-20(11-9-19)24(26(3,4)5)23-13-12-22(31)16-27-23/h6-16,24,31H,1-5H3
InChIKeyFHOBLAAWEHDYJD-UHFFFAOYSA-N
XLogP5.83
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol?
The IUPAC name of 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol (CID 70866594) is 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol.
What is the SMILES notation for 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol?
The canonical SMILES for 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol is Cc1ccc(C)n1-c1ncc(-c2ccc(C(c3ccc(O)cn3)C(C)(C)C)cc2)cn1.
What is the InChIKey of 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol?
The InChIKey is FHOBLAAWEHDYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-17-6-7-18(2)30(17)25-28-14-21(15-29-25)19-8-10-20(11-9-19)24(26(3,4)5)23-13-12-22(31)16-27-23/h6-16,24,31H,1-5H3.
What are the key properties of 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol?
6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol has a molecular weight of 412.54 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol is sourced from PubChem (CID 70866594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).