3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C35H35N5O3 — CID 158670107

IUPAC3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Cc3ccc(-c4cc(-c5cnn(C)c5)cnc4N)cc3)c2=O)cc1
InChIInChI=1S/C35H35N5O3/c1-23-3-7-27(8-4-23)31-21-40(19-25-11-13-43-14-12-25)22-32(34(31)42)33(41)15-24-5-9-26(10-6-24)30-16-28(17-37-35(30)36)29-18-38-39(2)20-29/h3-10,16-18,20-22,25H,11-15,19H2,1-2H3,(H2,36,37)
InChIKeyIDVORUHUQVFMIL-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.72
Rot. Bonds8

About 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 158670107) has the molecular formula C35H35N5O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

Compound Name3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
PubChem CID158670107
Molecular FormulaC35H35N5O3
Molecular Weight573.70 g/mol
Exact Mass573.27
IUPAC Name3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Cc3ccc(-c4cc(-c5cnn(C)c5)cnc4N)cc3)c2=O)cc1
InChIInChI=1S/C35H35N5O3/c1-23-3-7-27(8-4-23)31-21-40(19-25-11-13-43-14-12-25)22-32(34(31)42)33(41)15-24-5-9-26(10-6-24)30-16-28(17-37-35(30)36)29-18-38-39(2)20-29/h3-10,16-18,20-22,25H,11-15,19H2,1-2H3,(H2,36,37)
InChIKeyIDVORUHUQVFMIL-UHFFFAOYSA-N
XLogP5.72
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The IUPAC name of 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 158670107) is 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.
What is the SMILES notation for 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The canonical SMILES for 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Cc3ccc(-c4cc(-c5cnn(C)c5)cnc4N)cc3)c2=O)cc1.
What is the InChIKey of 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The InChIKey is IDVORUHUQVFMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3/c1-23-3-7-27(8-4-23)31-21-40(19-25-11-13-43-14-12-25)22-32(34(31)42)33(41)15-24-5-9-26(10-6-24)30-16-28(17-37-35(30)36)29-18-38-39(2)20-29/h3-10,16-18,20-22,25H,11-15,19H2,1-2H3,(H2,36,37).
What are the key properties of 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 573.70 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 158670107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).