1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile

C24H25N7O2 — CID 147182295

IUPAC1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1
InChIInChI=1S/C24H25N7O2/c1-16-11-26-24(28-20-12-27-31(15-20)21-6-8-33-9-7-21)29-22(16)18-2-4-19(5-3-18)23(32)30-13-17(10-25)14-30/h2-5,11-12,15,17,21H,6-9,13-14H2,1H3,(H,26,28,29)
InChIKeyBZUXMTUEHADDJV-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile

1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile (PubChem CID 147182295) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
PubChem CID147182295
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
SMILESCc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1
InChIInChI=1S/C24H25N7O2/c1-16-11-26-24(28-20-12-27-31(15-20)21-6-8-33-9-7-21)29-22(16)18-2-4-19(5-3-18)23(32)30-13-17(10-25)14-30/h2-5,11-12,15,17,21H,6-9,13-14H2,1H3,(H,26,28,29)
InChIKeyBZUXMTUEHADDJV-UHFFFAOYSA-N
XLogP3.34
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile (CID 147182295) is 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile is Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)N2CC(C#N)C2)cc1.
What is the InChIKey of 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
The InChIKey is BZUXMTUEHADDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-16-11-26-24(28-20-12-27-31(15-20)21-6-8-33-9-7-21)29-22(16)18-2-4-19(5-3-18)23(32)30-13-17(10-25)14-30/h2-5,11-12,15,17,21H,6-9,13-14H2,1H3,(H,26,28,29).
What are the key properties of 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile?
1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 147182295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).