N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C30H29N7O2 — CID 163210199

IUPACN-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4nc(C)cn4n3)C2)cc1
InChIInChI=1S/C30H29N7O2/c1-3-28(38)34-21-12-10-20(11-13-21)30(39)36-14-6-7-22(18-36)33-27-15-24(29-32-19(2)17-37(29)35-27)25-16-31-26-9-5-4-8-23(25)26/h3-5,8-13,15-17,22,31H,1,6-7,14,18H2,2H3,(H,33,35)(H,34,38)/t22-/m1/s1
InChIKeyGJVIOHQNYHLMQG-JOCHJYFZSA-N
MW519.61 g/mol
LogP5.03
Rot. Bonds6

About N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 163210199) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID163210199
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC NameN-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4nc(C)cn4n3)C2)cc1
InChIInChI=1S/C30H29N7O2/c1-3-28(38)34-21-12-10-20(11-13-21)30(39)36-14-6-7-22(18-36)33-27-15-24(29-32-19(2)17-37(29)35-27)25-16-31-26-9-5-4-8-23(25)26/h3-5,8-13,15-17,22,31H,1,6-7,14,18H2,2H3,(H,33,35)(H,34,38)/t22-/m1/s1
InChIKeyGJVIOHQNYHLMQG-JOCHJYFZSA-N
XLogP5.03
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[[8-(1H-indol-3-yl)-3-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 175313691
N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163210230
N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 163210192
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)butanamide
CID 121486733
(E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118026099
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 160657248
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247
N-[4-[(3R)-3-[[5-methyl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 168799375
N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 168799387

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 163210199) is N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4nc(C)cn4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is GJVIOHQNYHLMQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-3-28(38)34-21-12-10-20(11-13-21)30(39)36-14-6-7-22(18-36)33-27-15-24(29-32-19(2)17-37(29)35-27)25-16-31-26-9-5-4-8-23(25)26/h3-5,8-13,15-17,22,31H,1,6-7,14,18H2,2H3,(H,33,35)(H,34,38)/t22-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 519.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163210199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).