1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol

C37H34N6O — CID 91401695

IUPAC1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol
SMILESCc1ccnc(-c2cc(CC(O)(Cc3ccnc(-c4cc(C)ccn4)c3)Cc3ccnc(-c4cc(C)ccn4)c3)ccn2)c1
InChIInChI=1S/C37H34N6O/c1-25-4-10-38-31(16-25)34-19-28(7-13-41-34)22-37(44,23-29-8-14-42-35(20-29)32-17-26(2)5-11-39-32)24-30-9-15-43-36(21-30)33-18-27(3)6-12-40-33/h4-21,44H,22-24H2,1-3H3
InChIKeyTUCYDLRVCFVIQH-UHFFFAOYSA-N
MW578.72 g/mol
LogP6.74
Rot. Bonds9

About 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol

1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol (PubChem CID 91401695) has the molecular formula C37H34N6O and a molecular weight of 578.72 g/mol. Its IUPAC name is 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol
PubChem CID91401695
Molecular FormulaC37H34N6O
Molecular Weight578.72 g/mol
Exact Mass578.28
IUPAC Name1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol
SMILESCc1ccnc(-c2cc(CC(O)(Cc3ccnc(-c4cc(C)ccn4)c3)Cc3ccnc(-c4cc(C)ccn4)c3)ccn2)c1
InChIInChI=1S/C37H34N6O/c1-25-4-10-38-31(16-25)34-19-28(7-13-41-34)22-37(44,23-29-8-14-42-35(20-29)32-17-26(2)5-11-39-32)24-30-9-15-43-36(21-30)33-18-27(3)6-12-40-33/h4-21,44H,22-24H2,1-3H3
InChIKeyTUCYDLRVCFVIQH-UHFFFAOYSA-N
XLogP6.74
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol?
The IUPAC name of 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol (CID 91401695) is 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol.
What is the SMILES notation for 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol?
The canonical SMILES for 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol is Cc1ccnc(-c2cc(CC(O)(Cc3ccnc(-c4cc(C)ccn4)c3)Cc3ccnc(-c4cc(C)ccn4)c3)ccn2)c1.
What is the InChIKey of 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol?
The InChIKey is TUCYDLRVCFVIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O/c1-25-4-10-38-31(16-25)34-19-28(7-13-41-34)22-37(44,23-29-8-14-42-35(20-29)32-17-26(2)5-11-39-32)24-30-9-15-43-36(21-30)33-18-27(3)6-12-40-33/h4-21,44H,22-24H2,1-3H3.
What are the key properties of 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol?
1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol has a molecular weight of 578.72 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-2-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]propan-2-ol is sourced from PubChem (CID 91401695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).