N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C22H29N7O2 — CID 24768415

IUPACN-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C22H29N7O2/c1-15-12-16(2)29(26-15)20-13-19(24-22(25-20)18-7-6-17(3)31-18)23-21(30)14-28-9-5-8-27(4)10-11-28/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,23,24,25,30)
InChIKeyNDSMOKBIZMIYDJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.42
Rot. Bonds5

About N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 24768415) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID24768415
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C22H29N7O2/c1-15-12-16(2)29(26-15)20-13-19(24-22(25-20)18-7-6-17(3)31-18)23-21(30)14-28-9-5-8-27(4)10-11-28/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,23,24,25,30)
InChIKeyNDSMOKBIZMIYDJ-UHFFFAOYSA-N
XLogP2.42
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 24768415) is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1.
What is the InChIKey of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is NDSMOKBIZMIYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-15-12-16(2)29(26-15)20-13-19(24-22(25-20)18-7-6-17(3)31-18)23-21(30)14-28-9-5-8-27(4)10-11-28/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,23,24,25,30).
What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 423.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 24768415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).