1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C28H31ClF2N6S — CID 169156184

IUPAC1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESC=N/C=C1/C=C(c2c(F)ccc(NSc3cncc(Cl)c3)c2F)C=C/C1=N/CNC1CCC(N(C)C)CC1
InChIInChI=1S/C28H31ClF2N6S/c1-32-14-19-12-18(4-10-25(19)35-17-34-21-5-7-22(8-6-21)37(2)3)27-24(30)9-11-26(28(27)31)36-38-23-13-20(29)15-33-16-23/h4,9-16,21-22,34,36H,1,5-8,17H2,2-3H3/b19-14-,35-25-
InChIKeyVHJLACNUKTYXRA-DAXZCEQQSA-N
MW557.11 g/mol
LogP6.53
Rot. Bonds9

About 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 169156184) has the molecular formula C28H31ClF2N6S and a molecular weight of 557.11 g/mol. Its IUPAC name is 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID169156184
Molecular FormulaC28H31ClF2N6S
Molecular Weight557.11 g/mol
Exact Mass556.20
IUPAC Name1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESC=N/C=C1/C=C(c2c(F)ccc(NSc3cncc(Cl)c3)c2F)C=C/C1=N/CNC1CCC(N(C)C)CC1
InChIInChI=1S/C28H31ClF2N6S/c1-32-14-19-12-18(4-10-25(19)35-17-34-21-5-7-22(8-6-21)37(2)3)27-24(30)9-11-26(28(27)31)36-38-23-13-20(29)15-33-16-23/h4,9-16,21-22,34,36H,1,5-8,17H2,2-3H3/b19-14-,35-25-
InChIKeyVHJLACNUKTYXRA-DAXZCEQQSA-N
XLogP6.53
TPSA64.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.11
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

1-N-[6-[2,6-difluoro-3-[(5-fluoro-3-pyridinyl)sulfanylamino]phenyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 169156239
4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine
CID 169236154
N-[[4-[(5-chloro-3-pyridinyl)oxy]-3-fluorophenyl]methyl]cyclopropanamine
CID 64601004
2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
CID 156833126
6-N-(3-chloro-4-fluorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 174482983
N-[[4-chloro-2-[(5-chloro-3-pyridinyl)oxy]phenyl]methyl]cyclopropanamine
CID 114857443
N-[[5-chloro-2-[(5-chloro-3-pyridinyl)oxy]phenyl]methyl]cyclopropanamine
CID 114857447
N-[[2-[(5-chloro-3-pyridinyl)oxy]phenyl]methyl]cyclopropanamine
CID 64600037
5-chloro-2-[(cyclopropylamino)methyl]-N-(4-fluorophenyl)-N-methylaniline
CID 114850424
1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 163646151
6-[2,6-difluoro-3-[(3-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine
CID 156833423
4-N-(3,5-difluoro-2-pyridinyl)-4-N-methyl-1-N-propylcyclohexane-1,4-diamine
CID 115993876

Frequently Asked Questions

What is the IUPAC name of 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 169156184) is 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is C=N/C=C1/C=C(c2c(F)ccc(NSc3cncc(Cl)c3)c2F)C=C/C1=N/CNC1CCC(N(C)C)CC1.
What is the InChIKey of 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is VHJLACNUKTYXRA-DAXZCEQQSA-N. The full InChI is InChI=1S/C28H31ClF2N6S/c1-32-14-19-12-18(4-10-25(19)35-17-34-21-5-7-22(8-6-21)37(2)3)27-24(30)9-11-26(28(27)31)36-38-23-13-20(29)15-33-16-23/h4,9-16,21-22,34,36H,1,5-8,17H2,2-3H3/b19-14-,35-25-.
What are the key properties of 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 557.11 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[(Z)-[(6Z)-4-[3-[(5-chloro-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]amino]methyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 169156184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).