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

C49H57FN12O5 — CID 162667990

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C49H57FN12O5/c50-33-10-12-34(13-11-33)53-49-55-40-29-52-43(27-37(40)46(58-49)61-21-18-32(31-63)19-22-61)56-42-16-14-35(28-51-42)60-25-23-59(24-26-60)20-5-3-1-2-4-9-44(64)54-39-8-6-7-36-38(39)30-62(48(36)67)41-15-17-45(65)57-47(41)66/h6-8,10-14,16,27-29,32,41,63H,1-5,9,15,17-26,30-31H2,(H,54,64)(H,51,52,56)(H,53,55,58)(H,57,65,66)
InChIKeyZWLPWTDAYPOQGR-UHFFFAOYSA-N
MW913.07 g/mol
LogP6.12
Rot. Bonds17

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

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide (PubChem CID 162667990) has the molecular formula C49H57FN12O5 and a molecular weight of 913.07 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide
PubChem CID162667990
Molecular FormulaC49H57FN12O5
Molecular Weight913.07 g/mol
Exact Mass912.46
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C49H57FN12O5/c50-33-10-12-34(13-11-33)53-49-55-40-29-52-43(27-37(40)46(58-49)61-21-18-32(31-63)19-22-61)56-42-16-14-35(28-51-42)60-25-23-59(24-26-60)20-5-3-1-2-4-9-44(64)54-39-8-6-7-36-38(39)30-62(48(36)67)41-15-17-45(65)57-47(41)66/h6-8,10-14,16,27-29,32,41,63H,1-5,9,15,17-26,30-31H2,(H,54,64)(H,51,52,56)(H,53,55,58)(H,57,65,66)
InChIKeyZWLPWTDAYPOQGR-UHFFFAOYSA-N
XLogP6.12
TPSA201.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.07
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide (CID 162667990) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide is O=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6cc7c(N8CCC(CO)CC8)nc(Nc8ccc(F)cc8)nc7cn6)nc5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide?
The InChIKey is ZWLPWTDAYPOQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FN12O5/c50-33-10-12-34(13-11-33)53-49-55-40-29-52-43(27-37(40)46(58-49)61-21-18-32(31-63)19-22-61)56-42-16-14-35(28-51-42)60-25-23-59(24-26-60)20-5-3-1-2-4-9-44(64)54-39-8-6-7-36-38(39)30-62(48(36)67)41-15-17-45(65)57-47(41)66/h6-8,10-14,16,27-29,32,41,63H,1-5,9,15,17-26,30-31H2,(H,54,64)(H,51,52,56)(H,53,55,58)(H,57,65,66).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide has a molecular weight of 913.07 g/mol, XLogP of 6.12, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-8-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]octanamide is sourced from PubChem (CID 162667990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).