bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide

C57H67F6IN16O7S — CID 157420642

IUPACbis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.CS(=O)(=O)O.I
InChIInChI=1S/2C28H31F3N8O2.CH4O3S.HI/c2*1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-5(2,3)4;/h2*6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);1H3,(H,2,3,4);1H
InChIKeyDRWMQDUZGQYOPQ-UHFFFAOYSA-N
MW1361.23 g/mol
LogP9.80
Rot. Bonds22

About bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide

bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide (PubChem CID 157420642) has the molecular formula C57H67F6IN16O7S and a molecular weight of 1361.23 g/mol. Its IUPAC name is bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide.

Molecular Properties

Compound Namebis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide
PubChem CID157420642
Molecular FormulaC57H67F6IN16O7S
Molecular Weight1361.23 g/mol
Exact Mass1360.40
IUPAC Namebis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.CS(=O)(=O)O.I
InChIInChI=1S/2C28H31F3N8O2.CH4O3S.HI/c2*1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-5(2,3)4;/h2*6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);1H3,(H,2,3,4);1H
InChIKeyDRWMQDUZGQYOPQ-UHFFFAOYSA-N
XLogP9.80
TPSA255.25 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.23
LogP ≤ 59.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

Alflutinib
CID 118861389
Alflutinib Mesylate
CID 134828257
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine
CID 118861330
Ast-5902
CID 146405881
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-sulfanylpropanamide
CID 177693115
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 118578890
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 118578893
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 118578918
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 118578920
N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enamide
CID 118578940
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 118578947
N-[5-[[5-chloro-4-(6-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide
CID 118861208

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide?
The IUPAC name of bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide (CID 157420642) is bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide.
What is the SMILES notation for bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide?
The canonical SMILES for bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.CS(=O)(=O)O.I.
What is the InChIKey of bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide?
The InChIKey is DRWMQDUZGQYOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31F3N8O2.CH4O3S.HI/c2*1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-5(2,3)4;/h2*6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);1H3,(H,2,3,4);1H.
What are the key properties of bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide?
bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide has a molecular weight of 1361.23 g/mol, XLogP of 9.80, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide);methanesulfonic acid;hydroiodide is sourced from PubChem (CID 157420642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).