N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C34H41FN8O2 — CID 129222430

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CCC(F)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H41FN8O2/c1-6-30(44)37-26-19-27(29(45-5)20-28(26)41(4)18-17-40(2)3)39-34-36-14-12-25(38-34)31-24-11-7-9-22-10-8-15-43(32(22)24)33(31)42-16-13-23(35)21-42/h6-7,9,11-12,14,19-20,23H,1,8,10,13,15-18,21H2,2-5H3,(H,37,44)(H,36,38,39)
InChIKeyYDGXBEWDAMYXKJ-UHFFFAOYSA-N
MW612.75 g/mol
LogP5.47
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 129222430) has the molecular formula C34H41FN8O2 and a molecular weight of 612.75 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID129222430
Molecular FormulaC34H41FN8O2
Molecular Weight612.75 g/mol
Exact Mass612.33
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CCC(F)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H41FN8O2/c1-6-30(44)37-26-19-27(29(45-5)20-28(26)41(4)18-17-40(2)3)39-34-36-14-12-25(38-34)31-24-11-7-9-22-10-8-15-43(32(22)24)33(31)42-16-13-23(35)21-42/h6-7,9,11-12,14,19-20,23H,1,8,10,13,15-18,21H2,2-5H3,(H,37,44)(H,36,38,39)
InChIKeyYDGXBEWDAMYXKJ-UHFFFAOYSA-N
XLogP5.47
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-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-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 129222430) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-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-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CCC(F)C4)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is YDGXBEWDAMYXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O2/c1-6-30(44)37-26-19-27(29(45-5)20-28(26)41(4)18-17-40(2)3)39-34-36-14-12-25(38-34)31-24-11-7-9-22-10-8-15-43(32(22)24)33(31)42-16-13-23(35)21-42/h6-7,9,11-12,14,19-20,23H,1,8,10,13,15-18,21H2,2-5H3,(H,37,44)(H,36,38,39).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 612.75 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 129222430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).