3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione

C40H48ClN9O5S — CID 167026941

About 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione

3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 167026941) has the molecular formula C40H48ClN9O5S and a molecular weight of 802.40 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 167026941
• Molecular Formula: C40H48ClN9O5S
• Molecular Weight: 802.40 g/mol
• Exact Mass: 801.32
• IUPAC Name: 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• SMILES: COc1cc(NCCNC2CCN(CCc3ccc(C4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
• InChI: InChI=1S/C40H48ClN9O5S/c1-55-35-24-30(10-12-33(35)46-40-44-25-32(41)38(48-40)45-34-5-3-4-28-15-23-50(37(28)34)56(2,53)54)43-19-18-42-29-16-21-49(22-17-29)20-14-26-6-8-27(9-7-26)31-11-13-36(51)47-39(31)52/h3-10,12,24-25,29,31,42-43H,11,13-23H2,1-2H3,(H,47,51,52)(H2,44,45,46,48)
• InChIKey: RUDSWFOHQWCCSD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 169.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione (CID 167026941) is 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione is COc1cc(NCCNC2CCN(CCc3ccc(C4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.

What is the InChIKey of 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is RUDSWFOHQWCCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN9O5S/c1-55-35-24-30(10-12-33(35)46-40-44-25-32(41)38(48-40)45-34-5-3-4-28-15-23-50(37(28)34)56(2,53)54)43-19-18-42-29-16-21-49(22-17-29)20-14-26-6-8-27(9-7-26)31-11-13-36(51)47-39(31)52/h3-10,12,24-25,29,31,42-43H,11,13-23H2,1-2H3,(H,47,51,52)(H2,44,45,46,48).

What are the key properties of 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 802.40 g/mol, XLogP of 5.18, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).