N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C25H25ClF3N7O — CID 16747001

About N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 16747001) has the molecular formula C25H25ClF3N7O and a molecular weight of 531.97 g/mol. Its IUPAC name is N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 16747001
• Molecular Formula: C25H25ClF3N7O
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN(CC)CCn1ncc2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)ncnc21
• InChI: InChI=1S/C25H25ClF3N7O/c1-3-35(4-2)10-11-36-23-19(14-32-36)22(30-15-31-23)34-21-13-18(8-9-20(21)26)33-24(37)16-6-5-7-17(12-16)25(27,28)29/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,33,37)(H,30,31,34)
• InChIKey: YZZRTUIRDHNQOM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 16747001) is N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCn1ncc2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3Cl)ncnc21.

What is the InChIKey of N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YZZRTUIRDHNQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O/c1-3-35(4-2)10-11-36-23-19(14-32-36)22(30-15-31-23)34-21-13-18(8-9-20(21)26)33-24(37)16-6-5-7-17(12-16)25(27,28)29/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,33,37)(H,30,31,34).

What are the key properties of N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.97 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16747001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).