[(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate

C29H33F3N8O5S — CID 162391618

IUPAC[(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate
SMILESCN(C)CCCNc1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1/C(=C/OS(C)(=O)=O)C(N)=O
InChIInChI=1S/C29H33F3N8O5S/c1-39(2)13-7-11-34-26-19(21(25(33)41)16-45-46(4,42)43)14-23(27(38-26)44-17-29(30,31)32)37-28-35-12-10-22(36-28)20-15-40(3)24-9-6-5-8-18(20)24/h5-6,8-10,12,14-16H,7,11,13,17H2,1-4H3,(H2,33,41)(H,34,38)(H,35,36,37)/b21-16-
InChIKeyPKGXXCYPNFSTHW-PGMHBOJBSA-N
MW662.70 g/mol
LogP3.88
Rot. Bonds14

About [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate

[(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate (PubChem CID 162391618) has the molecular formula C29H33F3N8O5S and a molecular weight of 662.70 g/mol. Its IUPAC name is [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate
PubChem CID162391618
Molecular FormulaC29H33F3N8O5S
Molecular Weight662.70 g/mol
Exact Mass662.22
IUPAC Name[(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate
SMILESCN(C)CCCNc1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1/C(=C/OS(C)(=O)=O)C(N)=O
InChIInChI=1S/C29H33F3N8O5S/c1-39(2)13-7-11-34-26-19(21(25(33)41)16-45-46(4,42)43)14-23(27(38-26)44-17-29(30,31)32)37-28-35-12-10-22(36-28)20-15-40(3)24-9-6-5-8-18(20)24/h5-6,8-10,12,14-16H,7,11,13,17H2,1-4H3,(H2,33,41)(H,34,38)(H,35,36,37)/b21-16-
InChIKeyPKGXXCYPNFSTHW-PGMHBOJBSA-N
XLogP3.88
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate with MolForge

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Related Compounds

Alflutinib
CID 118861389
Propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]-4-(1-methylindol-2-yl)pyrimidine-5-carboxylate
CID 168275099
Propan-2-yl 4-(1-cyclopropylindol-2-yl)-2-[[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrimidine-5-carboxylate
CID 168284326
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
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861429
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
N3-[4-(4-amino-1H-imidazo[4,5-c]quinolin-1-yl)butyl]-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 23512706
(4R)-4-[2-[3-(difluoromethyl)-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117845586
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate?
The IUPAC name of [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate (CID 162391618) is [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate.
What is the SMILES notation for [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate?
The canonical SMILES for [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate is CN(C)CCCNc1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1/C(=C/OS(C)(=O)=O)C(N)=O.
What is the InChIKey of [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate?
The InChIKey is PKGXXCYPNFSTHW-PGMHBOJBSA-N. The full InChI is InChI=1S/C29H33F3N8O5S/c1-39(2)13-7-11-34-26-19(21(25(33)41)16-45-46(4,42)43)14-23(27(38-26)44-17-29(30,31)32)37-28-35-12-10-22(36-28)20-15-40(3)24-9-6-5-8-18(20)24/h5-6,8-10,12,14-16H,7,11,13,17H2,1-4H3,(H2,33,41)(H,34,38)(H,35,36,37)/b21-16-.
What are the key properties of [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate?
[(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate has a molecular weight of 662.70 g/mol, XLogP of 3.88, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[2-[3-(dimethylamino)propylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-oxoprop-1-enyl] methanesulfonate is sourced from PubChem (CID 162391618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).