6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol

C26H30N4O — CID 163481502

IUPAC6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol
SMILESCc1ccc(C)n1-c1ncc(C2=CC=C(C(C)(c3ccc(O)cn3)C(C)C)CC2)cn1
InChIInChI=1S/C26H30N4O/c1-17(2)26(5,24-13-12-23(31)16-27-24)22-10-8-20(9-11-22)21-14-28-25(29-15-21)30-18(3)6-7-19(30)4/h6-8,10,12-17,31H,9,11H2,1-5H3
InChIKeyCEXTYMZDFIXUES-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.70
Rot. Bonds5

About 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol

6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol (PubChem CID 163481502) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol
PubChem CID163481502
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol
SMILESCc1ccc(C)n1-c1ncc(C2=CC=C(C(C)(c3ccc(O)cn3)C(C)C)CC2)cn1
InChIInChI=1S/C26H30N4O/c1-17(2)26(5,24-13-12-23(31)16-27-24)22-10-8-20(9-11-22)21-14-28-25(29-15-21)30-18(3)6-7-19(30)4/h6-8,10,12-17,31H,9,11H2,1-5H3
InChIKeyCEXTYMZDFIXUES-UHFFFAOYSA-N
XLogP5.70
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

3-(2-morpholino-7-(pyridin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888752
3-[7-(2-Methyl-pyridin-4-yl)-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-phenol
CID 24889090
6-(7-Dipropylamino-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-5-methyl-pyridin-3-ol
CID 44392739
2-[2-Amino-5-(1-ethylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenol
CID 136000659
3-[4-(2,4-Diamino-6-methylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
CID 118752996
3-[3-(2,4-Diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-pyridin-4-ylphenol
CID 118753020
3-[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
CID 118753245
Tanuxiciclib
CID 137150090
2-({3-[5-(2-Methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
CID 45166660
2-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]phenol
CID 14722194
3-(2-Morpholin-4-yl-7-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-phenol
CID 24889437
(Z)-2-(6-phenethylpyrimidin-4-yl)-1-(2-pyridyl)ethenol
CID 135541352

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol?
The IUPAC name of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol (CID 163481502) is 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol.
What is the SMILES notation for 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol?
The canonical SMILES for 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol is Cc1ccc(C)n1-c1ncc(C2=CC=C(C(C)(c3ccc(O)cn3)C(C)C)CC2)cn1.
What is the InChIKey of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol?
The InChIKey is CEXTYMZDFIXUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-17(2)26(5,24-13-12-23(31)16-27-24)22-10-8-20(9-11-22)21-14-28-25(29-15-21)30-18(3)6-7-19(30)4/h6-8,10,12-17,31H,9,11H2,1-5H3.
What are the key properties of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol?
6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol has a molecular weight of 414.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol is sourced from PubChem (CID 163481502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).