3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H53FN12O4 — CID 171629470

IUPAC3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CCN3CCN(Cc4ccc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)c(F)c1
InChIInChI=1S/C50H53FN12O4/c1-32-55-42-11-10-40(35-15-17-53-45(52)27-35)56-48(42)63(32)36-9-12-43(39(51)28-36)60-23-25-61(26-24-60)47(65)16-18-58-19-21-59(22-20-58)30-34-7-5-33(6-8-34)29-54-41-4-2-3-37-38(41)31-62(50(37)67)44-13-14-46(64)57-49(44)66/h2-12,15,17,27-28,44,54H,13-14,16,18-26,29-31H2,1H3,(H2,52,53)(H,57,64,66)
InChIKeyZVPKWEFWWFKBFM-UHFFFAOYSA-N
MW905.05 g/mol
LogP4.74
Rot. Bonds12

About 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171629470) has the molecular formula C50H53FN12O4 and a molecular weight of 905.05 g/mol. Its IUPAC name is 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171629470
Molecular FormulaC50H53FN12O4
Molecular Weight905.05 g/mol
Exact Mass904.43
IUPAC Name3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CCN3CCN(Cc4ccc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)c(F)c1
InChIInChI=1S/C50H53FN12O4/c1-32-55-42-11-10-40(35-15-17-53-45(52)27-35)56-48(42)63(32)36-9-12-43(39(51)28-36)60-23-25-61(26-24-60)47(65)16-18-58-19-21-59(22-20-58)30-34-7-5-33(6-8-34)29-54-41-4-2-3-37-38(41)31-62(50(37)67)44-13-14-46(64)57-49(44)66/h2-12,15,17,27-28,44,54H,13-14,16,18-26,29-31H2,1H3,(H2,52,53)(H,57,64,66)
InChIKeyZVPKWEFWWFKBFM-UHFFFAOYSA-N
XLogP4.74
TPSA178.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.05
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171629470) is 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C(=O)CCN3CCN(Cc4ccc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)c(F)c1.
What is the InChIKey of 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZVPKWEFWWFKBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53FN12O4/c1-32-55-42-11-10-40(35-15-17-53-45(52)27-35)56-48(42)63(32)36-9-12-43(39(51)28-36)60-23-25-61(26-24-60)47(65)16-18-58-19-21-59(22-20-58)30-34-7-5-33(6-8-34)29-54-41-4-2-3-37-38(41)31-62(50(37)67)44-13-14-46(64)57-49(44)66/h2-12,15,17,27-28,44,54H,13-14,16,18-26,29-31H2,1H3,(H2,52,53)(H,57,64,66).
What are the key properties of 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 905.05 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171629470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).