2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

C21H19ClN6O2 — CID 90667145

IUPAC2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1Cl
InChIInChI=1S/C21H19ClN6O2/c22-16-12-24-21(27-20(16)26-17-5-2-1-4-15(17)19(23)30)25-13-7-9-14(10-8-13)28-11-3-6-18(28)29/h1-2,4-5,7-10,12H,3,6,11H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyDXAACKOYNNQYHC-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.84
Rot. Bonds6

About 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 90667145) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID90667145
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1Cl
InChIInChI=1S/C21H19ClN6O2/c22-16-12-24-21(27-20(16)26-17-5-2-1-4-15(17)19(23)30)25-13-7-9-14(10-8-13)28-11-3-6-18(28)29/h1-2,4-5,7-10,12H,3,6,11H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyDXAACKOYNNQYHC-UHFFFAOYSA-N
XLogP3.84
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (CID 90667145) is 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is DXAACKOYNNQYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-16-12-24-21(27-20(16)26-17-5-2-1-4-15(17)19(23)30)25-13-7-9-14(10-8-13)28-11-3-6-18(28)29/h1-2,4-5,7-10,12H,3,6,11H2,(H2,23,30)(H2,24,25,26,27).
What are the key properties of 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 422.88 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 90667145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).