2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide

C22H22ClN7O2 — CID 174217550

IUPAC2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
SMILESCC(C#N)NC(=O)c1ccccc1-c1nc(Nc2cnn(C3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C22H22ClN7O2/c1-14(10-24)27-21(31)18-5-3-2-4-17(18)20-19(23)12-25-22(29-20)28-15-11-26-30(13-15)16-6-8-32-9-7-16/h2-5,11-14,16H,6-9H2,1H3,(H,27,31)(H,25,28,29)
InChIKeyIXMFSFXOSXOSMO-UHFFFAOYSA-N
MW451.92 g/mol
LogP3.73
Rot. Bonds6

About 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide

2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide (PubChem CID 174217550) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide.

Molecular Properties

Compound Name2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
PubChem CID174217550
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
SMILESCC(C#N)NC(=O)c1ccccc1-c1nc(Nc2cnn(C3CCOCC3)c2)ncc1Cl
InChIInChI=1S/C22H22ClN7O2/c1-14(10-24)27-21(31)18-5-3-2-4-17(18)20-19(23)12-25-22(29-20)28-15-11-26-30(13-15)16-6-8-32-9-7-16/h2-5,11-14,16H,6-9H2,1H3,(H,27,31)(H,25,28,29)
InChIKeyIXMFSFXOSXOSMO-UHFFFAOYSA-N
XLogP3.73
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
The IUPAC name of 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide (CID 174217550) is 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide.
What is the SMILES notation for 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
The canonical SMILES for 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide is CC(C#N)NC(=O)c1ccccc1-c1nc(Nc2cnn(C3CCOCC3)c2)ncc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
The InChIKey is IXMFSFXOSXOSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-14(10-24)27-21(31)18-5-3-2-4-17(18)20-19(23)12-25-22(29-20)28-15-11-26-30(13-15)16-6-8-32-9-7-16/h2-5,11-14,16H,6-9H2,1H3,(H,27,31)(H,25,28,29).
What are the key properties of 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide?
2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide has a molecular weight of 451.92 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide is sourced from PubChem (CID 174217550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).