N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide

C23H26N8O — CID 121357810

IUPACN-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C23H26N8O/c1-16(32)24-8-5-9-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19/h4,6-7,10-15H,5,8-9H2,1-3H3,(H,24,32)(H,25,26,29)
InChIKeyNBOIOHHVHAPORR-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.88
Rot. Bonds8

About N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide

N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide (PubChem CID 121357810) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide
PubChem CID121357810
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C23H26N8O/c1-16(32)24-8-5-9-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19/h4,6-7,10-15H,5,8-9H2,1-3H3,(H,24,32)(H,25,26,29)
InChIKeyNBOIOHHVHAPORR-UHFFFAOYSA-N
XLogP2.88
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide (CID 121357810) is N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide is CC(=O)NCCCNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?
The InChIKey is NBOIOHHVHAPORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-16(32)24-8-5-9-25-23-21(20-12-28-31(3)15-20)13-26-22(29-23)18-7-4-6-17(10-18)19-11-27-30(2)14-19/h4,6-7,10-15H,5,8-9H2,1-3H3,(H,24,32)(H,25,26,29).
What are the key properties of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide?
N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide has a molecular weight of 430.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 121357810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).