3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide

C47H53FN14O5 — CID 162655816

About 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide

3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide (PubChem CID 162655816) has the molecular formula C47H53FN14O5 and a molecular weight of 913.03 g/mol. Its IUPAC name is 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
• PubChem CID: 162655816
• Molecular Formula: C47H53FN14O5
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.43
• IUPAC Name: 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
• SMILES: CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCN(CC(=O)NCCC(=O)Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
• InChI: InChI=1S/C47H53FN14O5/c1-58(2)31-15-18-60(19-16-31)32-10-12-39(50-25-32)55-40-24-34-37(26-51-40)54-47(52-30-8-6-29(48)7-9-30)57-44(34)61-22-20-59(21-23-61)28-43(65)49-17-14-42(64)53-36-5-3-4-33-35(36)27-62(46(33)67)38-11-13-41(63)56-45(38)66/h3-10,12,24-26,31,38H,11,13-23,27-28H2,1-2H3,(H,49,65)(H,53,64)(H,50,51,55)(H,52,54,57)(H,56,63,66)
• InChIKey: GUZCGEKRDGMCQI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 213.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

The IUPAC name of 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide (CID 162655816) is 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide.

What is the SMILES notation for 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

The canonical SMILES for 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide is CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCN(CC(=O)NCCC(=O)Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1.

What is the InChIKey of 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

The InChIKey is GUZCGEKRDGMCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53FN14O5/c1-58(2)31-15-18-60(19-16-31)32-10-12-39(50-25-32)55-40-24-34-37(26-51-40)54-47(52-30-8-6-29(48)7-9-30)57-44(34)61-22-20-59(21-23-61)28-43(65)49-17-14-42(64)53-36-5-3-4-33-35(36)27-62(46(33)67)38-11-13-41(63)56-45(38)66/h3-10,12,24-26,31,38H,11,13-23,27-28H2,1-2H3,(H,49,65)(H,53,64)(H,50,51,55)(H,52,54,57)(H,56,63,66).

What are the key properties of 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide?

3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide has a molecular weight of 913.03 g/mol, XLogP of 3.60, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide is sourced from PubChem (CID 162655816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).