3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C39H43ClFN9O4 — CID 170181731

About 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170181731) has the molecular formula C39H43ClFN9O4 and a molecular weight of 756.28 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170181731
• Molecular Formula: C39H43ClFN9O4
• Molecular Weight: 756.28 g/mol
• Exact Mass: 755.31
• IUPAC Name: 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(F)c2)n1
• InChI: InChI=1S/C39H43ClFN9O4/c1-54-34-22-30(9-10-32(34)45-39-42-23-31(40)37(47-39)44-29-4-2-3-27(41)21-29)49-17-19-50(20-18-49)36(52)24-48-15-13-26(14-16-48)25-5-7-28(8-6-25)43-33-11-12-35(51)46-38(33)53/h2-10,21-23,26,33,43H,11-20,24H2,1H3,(H,46,51,53)(H2,42,44,45,47)
• InChIKey: JMYPRATVXUCFKP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 144.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.28
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
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-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170181731) is 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(F)c2)n1.

What is the InChIKey of 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is JMYPRATVXUCFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClFN9O4/c1-54-34-22-30(9-10-32(34)45-39-42-23-31(40)37(47-39)44-29-4-2-3-27(41)21-29)49-17-19-50(20-18-49)36(52)24-48-15-13-26(14-16-48)25-5-7-28(8-6-25)43-33-11-12-35(51)46-38(33)53/h2-10,21-23,26,33,43H,11-20,24H2,1H3,(H,46,51,53)(H2,42,44,45,47).

What are the key properties of 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 756.28 g/mol, XLogP of 5.51, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[4-[[5-chloro-4-(3-fluoroanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170181731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).