N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide

C30H38BrN9O5S — CID 174039119

IUPACN-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide
SMILESC/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4c(c3N(C)S(C)(=O)=O)OCCO4)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C30H38BrN9O5S/c1-33-17-19(16-32)20-14-23(26(43-4)15-24(20)40-10-8-38(2)9-11-40)36-30-34-18-21(31)29(37-30)35-22-6-7-25-28(45-13-12-44-25)27(22)39(3)46(5,41)42/h6-7,14-18H,8-13,32H2,1-5H3,(H2,34,35,36,37)/b19-16?,33-17+
InChIKeyITZGSZHXIOPZJQ-RLRLPZEDSA-N
MW716.66 g/mol
LogP3.65
Rot. Bonds10

About N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide (PubChem CID 174039119) has the molecular formula C30H38BrN9O5S and a molecular weight of 716.66 g/mol. Its IUPAC name is N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide
PubChem CID174039119
Molecular FormulaC30H38BrN9O5S
Molecular Weight716.66 g/mol
Exact Mass715.19
IUPAC NameN-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide
SMILESC/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4c(c3N(C)S(C)(=O)=O)OCCO4)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C30H38BrN9O5S/c1-33-17-19(16-32)20-14-23(26(43-4)15-24(20)40-10-8-38(2)9-11-40)36-30-34-18-21(31)29(37-30)35-22-6-7-25-28(45-13-12-44-25)27(22)39(3)46(5,41)42/h6-7,14-18H,8-13,32H2,1-5H3,(H2,34,35,36,37)/b19-16?,33-17+
InChIKeyITZGSZHXIOPZJQ-RLRLPZEDSA-N
XLogP3.65
TPSA159.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.66
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278142
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine
CID 174039929
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 174040033
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163782694
methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate
CID 175996939
N-[6-[[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278205
5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155431305
N-[6-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 163518048
5-bromo-4-N-(5-dimethylphosphoryl-8-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155431135
2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 175150453
1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 175784250
5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155457140

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide (CID 174039119) is N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide is C/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4c(c3N(C)S(C)(=O)=O)OCCO4)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is ITZGSZHXIOPZJQ-RLRLPZEDSA-N. The full InChI is InChI=1S/C30H38BrN9O5S/c1-33-17-19(16-32)20-14-23(26(43-4)15-24(20)40-10-8-38(2)9-11-40)36-30-34-18-21(31)29(37-30)35-22-6-7-25-28(45-13-12-44-25)27(22)39(3)46(5,41)42/h6-7,14-18H,8-13,32H2,1-5H3,(H2,34,35,36,37)/b19-16?,33-17+.
What are the key properties of N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide?
N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 716.66 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 174039119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).