8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide

C50H60FN13O4 — CID 162652888

IUPAC8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
SMILESCN(C)C1CCN(c2ccc(Nc3cc4c(N5CCN(CCCCCCCC(=O)Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIInChI=1S/C50H60FN13O4/c1-60(2)35-20-23-62(24-21-35)36-16-18-43(52-30-36)57-44-29-38-41(31-53-44)56-50(54-34-14-12-33(51)13-15-34)59-47(38)63-27-25-61(26-28-63)22-7-5-3-4-6-11-45(65)55-40-10-8-9-37-39(40)32-64(49(37)68)42-17-19-46(66)58-48(42)67/h8-10,12-16,18,29-31,35,42H,3-7,11,17,19-28,32H2,1-2H3,(H,55,65)(H,52,53,57)(H,54,56,59)(H,58,66,67)
InChIKeyJWIJDEAEELQGIY-UHFFFAOYSA-N
MW926.11 g/mol
LogP6.44
Rot. Bonds17

About 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide

8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide (PubChem CID 162652888) has the molecular formula C50H60FN13O4 and a molecular weight of 926.11 g/mol. Its IUPAC name is 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide.

Molecular Properties

Compound Name8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
PubChem CID162652888
Molecular FormulaC50H60FN13O4
Molecular Weight926.11 g/mol
Exact Mass925.49
IUPAC Name8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
SMILESCN(C)C1CCN(c2ccc(Nc3cc4c(N5CCN(CCCCCCCC(=O)Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIInChI=1S/C50H60FN13O4/c1-60(2)35-20-23-62(24-21-35)36-16-18-43(52-30-36)57-44-29-38-41(31-53-44)56-50(54-34-14-12-33(51)13-15-34)59-47(38)63-27-25-61(26-28-63)22-7-5-3-4-6-11-45(65)55-40-10-8-9-37-39(40)32-64(49(37)68)42-17-19-46(66)58-48(42)67/h8-10,12-16,18,29-31,35,42H,3-7,11,17,19-28,32H2,1-2H3,(H,55,65)(H,52,53,57)(H,54,56,59)(H,58,66,67)
InChIKeyJWIJDEAEELQGIY-UHFFFAOYSA-N
XLogP6.44
TPSA184.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.11
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The IUPAC name of 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide (CID 162652888) is 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide.
What is the SMILES notation for 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The canonical SMILES for 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide is CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCN(CCCCCCCC(=O)Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1.
What is the InChIKey of 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The InChIKey is JWIJDEAEELQGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60FN13O4/c1-60(2)35-20-23-62(24-21-35)36-16-18-43(52-30-36)57-44-29-38-41(31-53-44)56-50(54-34-14-12-33(51)13-15-34)59-47(38)63-27-25-61(26-28-63)22-7-5-3-4-6-11-45(65)55-40-10-8-9-37-39(40)32-64(49(37)68)42-17-19-46(66)58-48(42)67/h8-10,12-16,18,29-31,35,42H,3-7,11,17,19-28,32H2,1-2H3,(H,55,65)(H,52,53,57)(H,54,56,59)(H,58,66,67).
What are the key properties of 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide has a molecular weight of 926.11 g/mol, XLogP of 6.44, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide is sourced from PubChem (CID 162652888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).