(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid

C31H36F3N7O5S — CID 175570968

IUPAC(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid
SMILESC=C/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.CS(=O)(=O)O
InChIInChI=1S/C30H32F3N7O2.CH4O3S/c1-6-7-12-28(41)35-23-17-24(27(42-30(31,32)33)18-26(23)39(4)16-15-38(2)3)37-29-34-14-13-22(36-29)21-19-40(5)25-11-9-8-10-20(21)25;1-5(2,3)4/h6-14,17-19H,1,15-16H2,2-5H3,(H,35,41)(H,34,36,37);1H3,(H,2,3,4)/b12-7-;
InChIKeyJTQHZAAAMWSJJT-OZLKFZLXSA-N
MW675.73 g/mol
LogP5.46
Rot. Bonds11

About (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid

(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid (PubChem CID 175570968) has the molecular formula C31H36F3N7O5S and a molecular weight of 675.73 g/mol. Its IUPAC name is (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid.

Molecular Properties

Compound Name(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid
PubChem CID175570968
Molecular FormulaC31H36F3N7O5S
Molecular Weight675.73 g/mol
Exact Mass675.25
IUPAC Name(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid
SMILESC=C/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.CS(=O)(=O)O
InChIInChI=1S/C30H32F3N7O2.CH4O3S/c1-6-7-12-28(41)35-23-17-24(27(42-30(31,32)33)18-26(23)39(4)16-15-38(2)3)37-29-34-14-13-22(36-29)21-19-40(5)25-11-9-8-10-20(21)25;1-5(2,3)4/h6-14,17-19H,1,15-16H2,2-5H3,(H,35,41)(H,34,36,37);1H3,(H,2,3,4)/b12-7-;
InChIKeyJTQHZAAAMWSJJT-OZLKFZLXSA-N
XLogP5.46
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
CID 167434872
1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)anilino]prop-2-en-1-ol
CID 145057998
(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]penta-2,4-dienamide
CID 167434894
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138705141
CID 145016786
CID 145016786
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
CID 170567939
CID 170567939
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CID 169437941
N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
CID 118578885
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
CID 121280114

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid?
The IUPAC name of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid (CID 175570968) is (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid.
What is the SMILES notation for (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid?
The canonical SMILES for (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid is C=C/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.CS(=O)(=O)O.
What is the InChIKey of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid?
The InChIKey is JTQHZAAAMWSJJT-OZLKFZLXSA-N. The full InChI is InChI=1S/C30H32F3N7O2.CH4O3S/c1-6-7-12-28(41)35-23-17-24(27(42-30(31,32)33)18-26(23)39(4)16-15-38(2)3)37-29-34-14-13-22(36-29)21-19-40(5)25-11-9-8-10-20(21)25;1-5(2,3)4/h6-14,17-19H,1,15-16H2,2-5H3,(H,35,41)(H,34,36,37);1H3,(H,2,3,4)/b12-7-;.
What are the key properties of (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid?
(2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid has a molecular weight of 675.73 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide;methanesulfonic acid is sourced from PubChem (CID 175570968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).