4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

C31H38ClN7O2 — CID 57405358

About 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 57405358) has the molecular formula C31H38ClN7O2 and a molecular weight of 576.15 g/mol. Its IUPAC name is 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 57405358
• Molecular Formula: C31H38ClN7O2
• Molecular Weight: 576.15 g/mol
• Exact Mass: 575.28
• IUPAC Name: 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
• SMILES: Cc1cc(C2CCN(C(=O)CN(C)C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
• InChI: InChI=1S/C31H38ClN7O2/c1-19-15-21(20-11-13-39(14-12-20)26(40)18-38(4)5)9-10-24(19)36-30-34-17-23(32)28(37-30)33-16-22-7-6-8-25-27(22)31(2,3)29(41)35-25/h6-10,15,17,20H,11-14,16,18H2,1-5H3,(H,35,41)(H2,33,34,36,37)
• InChIKey: GVHZEVCAFIYTIC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.15
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

The IUPAC name of 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (CID 57405358) is 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.

What is the SMILES notation for 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

The canonical SMILES for 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is Cc1cc(C2CCN(C(=O)CN(C)C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1.

What is the InChIKey of 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

The InChIKey is GVHZEVCAFIYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O2/c1-19-15-21(20-11-13-39(14-12-20)26(40)18-38(4)5)9-10-24(19)36-30-34-17-23(32)28(37-30)33-16-22-7-6-8-25-27(22)31(2,3)29(41)35-25/h6-10,15,17,20H,11-14,16,18H2,1-5H3,(H,35,41)(H2,33,34,36,37).

What are the key properties of 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?

4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 576.15 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-chloro-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methylanilino]pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 57405358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).