ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate

C19H22F3N7O3 — CID 162560648

IUPACethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(C2=CNC3N=CN=CC23C)n1
InChIInChI=1S/C19H22F3N7O3/c1-4-32-16(31)12-5-13(27-10(2)15(30)25-8-19(20,21)22)29-14(28-12)11-6-24-17-18(11,3)7-23-9-26-17/h5-7,9-10,17,24H,4,8H2,1-3H3,(H,25,30)(H,27,28,29)/t10-,17?,18?/m0/s1
InChIKeySVHMMFYVORGIAS-DVEYYSSOSA-N
MW453.43 g/mol
LogP1.52
Rot. Bonds7

About ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate

ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate (PubChem CID 162560648) has the molecular formula C19H22F3N7O3 and a molecular weight of 453.43 g/mol. Its IUPAC name is ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate
PubChem CID162560648
Molecular FormulaC19H22F3N7O3
Molecular Weight453.43 g/mol
Exact Mass453.17
IUPAC Nameethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(C2=CNC3N=CN=CC23C)n1
InChIInChI=1S/C19H22F3N7O3/c1-4-32-16(31)12-5-13(27-10(2)15(30)25-8-19(20,21)22)29-14(28-12)11-6-24-17-18(11,3)7-23-9-26-17/h5-7,9-10,17,24H,4,8H2,1-3H3,(H,25,30)(H,27,28,29)/t10-,17?,18?/m0/s1
InChIKeySVHMMFYVORGIAS-DVEYYSSOSA-N
XLogP1.52
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate (CID 162560648) is ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate is CCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(C2=CNC3N=CN=CC23C)n1.
What is the InChIKey of ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
The InChIKey is SVHMMFYVORGIAS-DVEYYSSOSA-N. The full InChI is InChI=1S/C19H22F3N7O3/c1-4-32-16(31)12-5-13(27-10(2)15(30)25-8-19(20,21)22)29-14(28-12)11-6-24-17-18(11,3)7-23-9-26-17/h5-7,9-10,17,24H,4,8H2,1-3H3,(H,25,30)(H,27,28,29)/t10-,17?,18?/m0/s1.
What are the key properties of ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate?
ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate has a molecular weight of 453.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4a-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 162560648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).