N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine

C35H35ClF2N6O — CID 175273731

IUPACN-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine
SMILESCOc1nc(C2(Nc3nccc4cc(CN5CC(F)C5)cnc34)C=CC=C(c3ccccc3C)C2Cl)ccc1CN1CC(F)C1
InChIInChI=1S/C35H35ClF2N6O/c1-22-6-3-4-7-28(22)29-8-5-12-35(32(29)36,30-10-9-25(34(41-30)45-2)17-44-20-27(38)21-44)42-33-31-24(11-13-39-33)14-23(15-40-31)16-43-18-26(37)19-43/h3-15,26-27,32H,16-21H2,1-2H3,(H,39,42)
InChIKeyDYGBCLPWWHKRSD-UHFFFAOYSA-N
MW629.16 g/mol
LogP6.22
Rot. Bonds9

About N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine

N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine (PubChem CID 175273731) has the molecular formula C35H35ClF2N6O and a molecular weight of 629.16 g/mol. Its IUPAC name is N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine.

Molecular Properties

Compound NameN-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine
PubChem CID175273731
Molecular FormulaC35H35ClF2N6O
Molecular Weight629.16 g/mol
Exact Mass628.25
IUPAC NameN-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine
SMILESCOc1nc(C2(Nc3nccc4cc(CN5CC(F)C5)cnc34)C=CC=C(c3ccccc3C)C2Cl)ccc1CN1CC(F)C1
InChIInChI=1S/C35H35ClF2N6O/c1-22-6-3-4-7-28(22)29-8-5-12-35(32(29)36,30-10-9-25(34(41-30)45-2)17-44-20-27(38)21-44)42-33-31-24(11-13-39-33)14-23(15-40-31)16-43-18-26(37)19-43/h3-15,26-27,32H,16-21H2,1-2H3,(H,39,42)
InChIKeyDYGBCLPWWHKRSD-UHFFFAOYSA-N
XLogP6.22
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine with MolForge

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Related Compounds

2-[5-(2-chlorophenyl)-1-[[3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 175273791
(3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175566901
N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[(3-fluoroazetidin-1-yl)methyl]-4-(methoxymethyl)pyridine-2-carboxamide
CID 175187723
(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 175404267
N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide
CID 175201294
(3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 175566940
3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid
CID 175429537
(3R)-1-[[7-cyano-2-[1-[(3-formyl-1,7-naphthyridin-8-yl)amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 175566953
(3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175566967
1-[[6-[6-chloro-5-(2-chlorophenyl)-1-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 175260187
5-[6-chloro-5-(2-chlorophenyl)-1-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]cyclohexa-2,4-dien-1-yl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]-1H-pyrazin-2-ol
CID 175385989
2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid
CID 175603178

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine?
The IUPAC name of N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine (CID 175273731) is N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine.
What is the SMILES notation for N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine?
The canonical SMILES for N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine is COc1nc(C2(Nc3nccc4cc(CN5CC(F)C5)cnc34)C=CC=C(c3ccccc3C)C2Cl)ccc1CN1CC(F)C1.
What is the InChIKey of N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine?
The InChIKey is DYGBCLPWWHKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N6O/c1-22-6-3-4-7-28(22)29-8-5-12-35(32(29)36,30-10-9-25(34(41-30)45-2)17-44-20-27(38)21-44)42-33-31-24(11-13-39-33)14-23(15-40-31)16-43-18-26(37)19-43/h3-15,26-27,32H,16-21H2,1-2H3,(H,39,42).
What are the key properties of N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine?
N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine has a molecular weight of 629.16 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine is sourced from PubChem (CID 175273731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).