ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate

C23H22N8O2 — CID 169082501

IUPACethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCOC(=O)c1cc2n(c1)CCN(c1nccc(Nn3c4ccc(cc4)n4cc3cn4)n1)C2
InChIInChI=1S/C23H22N8O2/c1-2-33-22(32)16-11-19-14-29(10-9-28(19)13-16)23-24-8-7-21(26-23)27-31-18-5-3-17(4-6-18)30-15-20(31)12-25-30/h3-8,11-13,15H,2,9-10,14H2,1H3,(H,24,26,27)
InChIKeyFBZKLVACFVPQLV-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate

ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 169082501) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID169082501
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Nameethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCOC(=O)c1cc2n(c1)CCN(c1nccc(Nn3c4ccc(cc4)n4cc3cn4)n1)C2
InChIInChI=1S/C23H22N8O2/c1-2-33-22(32)16-11-19-14-29(10-9-28(19)13-16)23-24-8-7-21(26-23)27-31-18-5-3-17(4-6-18)30-15-20(31)12-25-30/h3-8,11-13,15H,2,9-10,14H2,1H3,(H,24,26,27)
InChIKeyFBZKLVACFVPQLV-UHFFFAOYSA-N
XLogP2.95
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

ethyl 5,6,7,8-tetrahydroindolizine-2-carboxylate
CID 122223917
ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 166417590
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109302171
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate (CID 169082501) is ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate is CCOC(=O)c1cc2n(c1)CCN(c1nccc(Nn3c4ccc(cc4)n4cc3cn4)n1)C2.
What is the InChIKey of ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is FBZKLVACFVPQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-2-33-22(32)16-11-19-14-29(10-9-28(19)13-16)23-24-8-7-21(26-23)27-31-18-5-3-17(4-6-18)30-15-20(31)12-25-30/h3-8,11-13,15H,2,9-10,14H2,1H3,(H,24,26,27).
What are the key properties of ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate?
ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,3,6-triazatricyclo[5.2.2.12,5]dodeca-1(10),3,5(12),7(11),8-pentaen-6-ylamino)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 169082501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).