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

C25H28N8O — CID 121347810

IUPACN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide
SMILESCC(=O)NCC1CC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1
InChIInChI=1S/C25H28N8O/c1-16(34)26-10-17-7-22(8-17)30-25-23(21-12-29-33(3)15-21)13-27-24(31-25)19-6-4-5-18(9-19)20-11-28-32(2)14-20/h4-6,9,11-15,17,22H,7-8,10H2,1-3H3,(H,26,34)(H,27,30,31)
InChIKeyZOPDRRJPLQTJDQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.27
Rot. Bonds7

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

N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide (PubChem CID 121347810) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide
PubChem CID121347810
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC NameN-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide
SMILESCC(=O)NCC1CC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1
InChIInChI=1S/C25H28N8O/c1-16(34)26-10-17-7-22(8-17)30-25-23(21-12-29-33(3)15-21)13-27-24(31-25)19-6-4-5-18(9-19)20-11-28-32(2)14-20/h4-6,9,11-15,17,22H,7-8,10H2,1-3H3,(H,26,34)(H,27,30,31)
InChIKeyZOPDRRJPLQTJDQ-UHFFFAOYSA-N
XLogP3.27
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]cyclobutyl]methyl]acetamide?
The IUPAC name of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide (CID 121347810) is N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]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]cyclobutyl]methyl]acetamide?
The canonical SMILES for N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide is CC(=O)NCC1CC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.
What is the InChIKey of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide?
The InChIKey is ZOPDRRJPLQTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-16(34)26-10-17-7-22(8-17)30-25-23(21-12-29-33(3)15-21)13-27-24(31-25)19-6-4-5-18(9-19)20-11-28-32(2)14-20/h4-6,9,11-15,17,22H,7-8,10H2,1-3H3,(H,26,34)(H,27,30,31).
What are the key properties of N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide?
N-[[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 3.27, 7 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]cyclobutyl]methyl]acetamide is sourced from PubChem (CID 121347810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).