(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone

C27H29N5O4S — CID 134476924

IUPAC(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
SMILESCOCSCn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1
InChIInChI=1S/C27H29N5O4S/c1-34-17-37-16-32-13-22(12-29-32)18-4-5-20-11-28-26(10-21(20)8-18)30-24-7-6-19(9-25(24)36-3)27(33)31-14-23(15-31)35-2/h4-13,23H,14-17H2,1-3H3,(H,28,30)
InChIKeyDRVNMXNOUDNIHJ-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.62
Rot. Bonds10

About (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone

(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone (PubChem CID 134476924) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
PubChem CID134476924
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
SMILESCOCSCn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1
InChIInChI=1S/C27H29N5O4S/c1-34-17-37-16-32-13-22(12-29-32)18-4-5-20-11-28-26(10-21(20)8-18)30-24-7-6-19(9-25(24)36-3)27(33)31-14-23(15-31)35-2/h4-13,23H,14-17H2,1-3H3,(H,28,30)
InChIKeyDRVNMXNOUDNIHJ-UHFFFAOYSA-N
XLogP4.62
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[[6-[1-(2-hydroxybutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
CID 73389598
[4-[[6-[1-(2-hydroxycyclohexyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
CID 73389103
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxybenzaldehyde
CID 122603535
(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]methanone
CID 66548103
1-[4-[3-[2-methoxy-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 118283449
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 73388688
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine
CID 73388432
[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660876
4-[2-[2-methoxy-4-(3-methoxyazetidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305243
propan-2-yl 6-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546349
tert-butyl 6-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66548457
(3-methoxyazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]quinolin-6-yl]methanone
CID 137490309

Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
The IUPAC name of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone (CID 134476924) is (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone.
What is the SMILES notation for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
The canonical SMILES for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone is COCSCn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1.
What is the InChIKey of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
The InChIKey is DRVNMXNOUDNIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-34-17-37-16-32-13-22(12-29-32)18-4-5-20-11-28-26(10-21(20)8-18)30-24-7-6-19(9-25(24)36-3)27(33)31-14-23(15-31)35-2/h4-13,23H,14-17H2,1-3H3,(H,28,30).
What are the key properties of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone has a molecular weight of 519.63 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(methoxymethylsulfanylmethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone is sourced from PubChem (CID 134476924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).