(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

C26H31ClN6O3 — CID 175347704

IUPAC(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
SMILESCOc1nc(-c2cccc(-c3ccc4nc(CNC[C@H](C)O)cn4n3)c2Cl)ccc1CNC[C@H](C)O
InChIInChI=1S/C26H31ClN6O3/c1-16(34)11-28-13-18-7-8-22(31-26(18)36-3)20-5-4-6-21(25(20)27)23-9-10-24-30-19(15-33(24)32-23)14-29-12-17(2)35/h4-10,15-17,28-29,34-35H,11-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyHBTXMOJKSFCMNT-IRXDYDNUSA-N
MW511.03 g/mol
LogP3.06
Rot. Bonds11

About (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

(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 (PubChem CID 175347704) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175347704
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name(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
SMILESCOc1nc(-c2cccc(-c3ccc4nc(CNC[C@H](C)O)cn4n3)c2Cl)ccc1CNC[C@H](C)O
InChIInChI=1S/C26H31ClN6O3/c1-16(34)11-28-13-18-7-8-22(31-26(18)36-3)20-5-4-6-21(25(20)27)23-9-10-24-30-19(15-33(24)32-23)14-29-12-17(2)35/h4-10,15-17,28-29,34-35H,11-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyHBTXMOJKSFCMNT-IRXDYDNUSA-N
XLogP3.06
TPSA116.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol
CID 174186760
(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
(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
(3S)-4-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxy-4-methoxy-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 166692528
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-[[[(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
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
2-[[6-[2-chloro-3-[2-chloro-3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-1-ol
CID 146207062
1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(1H-pyrazol-4-ylmethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 146206847
2-[[6-[2-chloro-3-[3-chloro-2-[(2-hydroxyethylamino)methyl]imidazo[1,2-a]pyridin-7-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 175347702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nc(-c2cccc(-c3ccc4nc(CNC[C@H](C)O)cn4n3)c2Cl)ccc1CNC[C@H](C)O.
What is the InChIKey of (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?
The InChIKey is HBTXMOJKSFCMNT-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-16(34)11-28-13-18-7-8-22(31-26(18)36-3)20-5-4-6-21(25(20)27)23-9-10-24-30-19(15-33(24)32-23)14-29-12-17(2)35/h4-10,15-17,28-29,34-35H,11-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.03 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175347704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).