(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C34H35Cl2N7O3 — CID 166515467

IUPAC(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5nc(CNC[C@H](C)O)cn5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35Cl2N7O3/c1-20(44)15-37-18-23-19-43-30(39-23)13-12-29(42-43)27-8-4-6-25(33(27)36)24-5-3-7-26(32(24)35)28-11-9-21(34(41-28)46-2)16-38-17-22-10-14-31(45)40-22/h3-9,11-13,19-20,22,37-38,44H,10,14-18H2,1-2H3,(H,40,45)/t20-,22-/m0/s1
InChIKeyFLSQXYNWGXGJQX-UNMCSNQZSA-N
MW660.61 g/mol
LogP5.28
Rot. Bonds12

About (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166515467) has the molecular formula C34H35Cl2N7O3 and a molecular weight of 660.61 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID166515467
Molecular FormulaC34H35Cl2N7O3
Molecular Weight660.61 g/mol
Exact Mass659.22
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5nc(CNC[C@H](C)O)cn5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35Cl2N7O3/c1-20(44)15-37-18-23-19-43-30(39-23)13-12-29(42-43)27-8-4-6-25(33(27)36)24-5-3-7-26(32(24)35)28-11-9-21(34(41-28)46-2)16-38-17-22-10-14-31(45)40-22/h3-9,11-13,19-20,22,37-38,44H,10,14-18H2,1-2H3,(H,40,45)/t20-,22-/m0/s1
InChIKeyFLSQXYNWGXGJQX-UNMCSNQZSA-N
XLogP5.28
TPSA125.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.61
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(2S)-1-[[6-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol
CID 175347704
7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516695
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 156822627
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
(5S)-5-[[[6-[2-chloro-3-[2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-7-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 175347854
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516250
8-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692632
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822322
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206915
6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-N-[2-(1H-imidazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 166692715
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 166516536
3-[(2S)-2-aminopropyl]-6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 168723158

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166515467) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc5nc(CNC[C@H](C)O)cn5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is FLSQXYNWGXGJQX-UNMCSNQZSA-N. The full InChI is InChI=1S/C34H35Cl2N7O3/c1-20(44)15-37-18-23-19-43-30(39-23)13-12-29(42-43)27-8-4-6-25(33(27)36)24-5-3-7-26(32(24)35)28-11-9-21(34(41-28)46-2)16-38-17-22-10-14-31(45)40-22/h3-9,11-13,19-20,22,37-38,44H,10,14-18H2,1-2H3,(H,40,45)/t20-,22-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 660.61 g/mol, XLogP of 5.28, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166515467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).