3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C32H32ClN9O3 — CID 177008137

About 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 177008137) has the molecular formula C32H32ClN9O3 and a molecular weight of 626.12 g/mol. Its IUPAC name is 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 177008137
• Molecular Formula: C32H32ClN9O3
• Molecular Weight: 626.12 g/mol
• Exact Mass: 625.23
• IUPAC Name: 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3cccc(-c4cocn4)c3)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
• InChI: InChI=1S/C32H32ClN9O3/c1-18-15-42(32-34-14-24(33)30(39-32)37-20-5-3-4-19(12-20)26-16-45-17-35-26)11-10-25(18)36-21-6-7-22-27(13-21)41(2)40-29(22)23-8-9-28(43)38-31(23)44/h3-7,12-14,16-18,23,25,36H,8-11,15H2,1-2H3,(H,34,37,39)(H,38,43,44)/t18-,23?,25-/m1/s1
• InChIKey: OPVWACWVEJRTFQ-CNOBMEQDSA-N
• XLogP: 5.26
• TPSA: 143.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.12
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 177008137) is 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3cccc(-c4cocn4)c3)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1.

What is the InChIKey of 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is OPVWACWVEJRTFQ-CNOBMEQDSA-N. The full InChI is InChI=1S/C32H32ClN9O3/c1-18-15-42(32-34-14-24(33)30(39-32)37-20-5-3-4-19(12-20)26-16-45-17-35-26)11-10-25(18)36-21-6-7-22-27(13-21)41(2)40-29(22)23-8-9-28(43)38-31(23)44/h3-7,12-14,16-18,23,25,36H,8-11,15H2,1-2H3,(H,34,37,39)(H,38,43,44)/t18-,23?,25-/m1/s1.

What are the key properties of 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 626.12 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(3R,4R)-1-[5-chloro-4-[3-(1,3-oxazol-4-yl)anilino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177008137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).