3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol

C32H30N6O — CID 24862724

IUPAC3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol
SMILESCc1cccc(-c2nc(NCc3cccc(O)c3)cc(-c3cncc(-c4cccc(N5CCCC5)c4)c3)n2)n1
InChIInChI=1S/C32H30N6O/c1-22-7-4-12-29(35-22)32-36-30(18-31(37-32)34-19-23-8-5-11-28(39)15-23)26-16-25(20-33-21-26)24-9-6-10-27(17-24)38-13-2-3-14-38/h4-12,15-18,20-21,39H,2-3,13-14,19H2,1H3,(H,34,36,37)
InChIKeyAHGXEKDFXPLGTH-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.49
Rot. Bonds7

About 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol

3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol (PubChem CID 24862724) has the molecular formula C32H30N6O and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol
PubChem CID24862724
Molecular FormulaC32H30N6O
Molecular Weight514.63 g/mol
Exact Mass514.25
IUPAC Name3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol
SMILESCc1cccc(-c2nc(NCc3cccc(O)c3)cc(-c3cncc(-c4cccc(N5CCCC5)c4)c3)n2)n1
InChIInChI=1S/C32H30N6O/c1-22-7-4-12-29(35-22)32-36-30(18-31(37-32)34-19-23-8-5-11-28(39)15-23)26-16-25(20-33-21-26)24-9-6-10-27(17-24)38-13-2-3-14-38/h4-12,15-18,20-21,39H,2-3,13-14,19H2,1H3,(H,34,36,37)
InChIKeyAHGXEKDFXPLGTH-UHFFFAOYSA-N
XLogP6.49
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol (CID 24862724) is 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol is Cc1cccc(-c2nc(NCc3cccc(O)c3)cc(-c3cncc(-c4cccc(N5CCCC5)c4)c3)n2)n1.
What is the InChIKey of 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol?
The InChIKey is AHGXEKDFXPLGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O/c1-22-7-4-12-29(35-22)32-36-30(18-31(37-32)34-19-23-8-5-11-28(39)15-23)26-16-25(20-33-21-26)24-9-6-10-27(17-24)38-13-2-3-14-38/h4-12,15-18,20-21,39H,2-3,13-14,19H2,1H3,(H,34,36,37).
What are the key properties of 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol?
3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 514.63 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(6-methyl-2-pyridinyl)-6-[5-(3-pyrrolidin-1-ylphenyl)-3-pyridinyl]pyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 24862724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).