N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C32H33F3N8O2 — CID 140816815

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILES[C-]#[N+]c1cnc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)nc1-c1cn2c3c(c(C(F)(F)F)ccc13)CCC2
InChIInChI=1S/C32H33F3N8O2/c1-7-28(44)38-23-15-24(27(45-6)16-26(23)42(5)14-13-41(3)4)39-31-37-17-25(36-2)29(40-31)21-18-43-12-8-9-20-22(32(33,34)35)11-10-19(21)30(20)43/h7,10-11,15-18H,1,8-9,12-14H2,3-6H3,(H,38,44)(H,37,39,40)
InChIKeySJSMSCURZPJEGR-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.49
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 140816815) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID140816815
Molecular FormulaC32H33F3N8O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILES[C-]#[N+]c1cnc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)nc1-c1cn2c3c(c(C(F)(F)F)ccc13)CCC2
InChIInChI=1S/C32H33F3N8O2/c1-7-28(44)38-23-15-24(27(45-6)16-26(23)42(5)14-13-41(3)4)39-31-37-17-25(36-2)29(40-31)21-18-43-12-8-9-20-22(32(33,34)35)11-10-19(21)30(20)43/h7,10-11,15-18H,1,8-9,12-14H2,3-6H3,(H,38,44)(H,37,39,40)
InChIKeySJSMSCURZPJEGR-UHFFFAOYSA-N
XLogP6.49
TPSA91.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 140816815) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is [C-]#[N+]c1cnc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)nc1-c1cn2c3c(c(C(F)(F)F)ccc13)CCC2.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SJSMSCURZPJEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-7-28(44)38-23-15-24(27(45-6)16-26(23)42(5)14-13-41(3)4)39-31-37-17-25(36-2)29(40-31)21-18-43-12-8-9-20-22(32(33,34)35)11-10-19(21)30(20)43/h7,10-11,15-18H,1,8-9,12-14H2,3-6H3,(H,38,44)(H,37,39,40).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 618.66 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-isocyano-4-[7-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 140816815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).