4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H37F3N8O3 — CID 134166127

IUPAC4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2(CC)CCC3CCN(CC)C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C33H37F3N8O3/c1-4-32(12-9-22-11-15-42(5-2)31(46)44(22)19-32)30-41-26(27-28(37)39-14-16-43(27)30)23-8-7-20(17-24(23)47-6-3)29(45)40-25-18-21(10-13-38-25)33(34,35)36/h7-8,10,13-14,16-18,22H,4-6,9,11-12,15,19H2,1-3H3,(H2,37,39)(H,38,40,45)
InChIKeyXCRZCUHVZXRYBF-UHFFFAOYSA-N
MW650.71 g/mol
LogP6.00
Rot. Bonds8

About 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134166127) has the molecular formula C33H37F3N8O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID134166127
Molecular FormulaC33H37F3N8O3
Molecular Weight650.71 g/mol
Exact Mass650.29
IUPAC Name4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2(CC)CCC3CCN(CC)C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C33H37F3N8O3/c1-4-32(12-9-22-11-15-42(5-2)31(46)44(22)19-32)30-41-26(27-28(37)39-14-16-43(27)30)23-8-7-20(17-24(23)47-6-3)29(45)40-25-18-21(10-13-38-25)33(34,35)36/h7-8,10,13-14,16-18,22H,4-6,9,11-12,15,19H2,1-3H3,(H2,37,39)(H,38,40,45)
InChIKeyXCRZCUHVZXRYBF-UHFFFAOYSA-N
XLogP6.00
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134166127) is 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2(CC)CCC3CCN(CC)C(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XCRZCUHVZXRYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O3/c1-4-32(12-9-22-11-15-42(5-2)31(46)44(22)19-32)30-41-26(27-28(37)39-14-16-43(27)30)23-8-7-20(17-24(23)47-6-3)29(45)40-25-18-21(10-13-38-25)33(34,35)36/h7-8,10,13-14,16-18,22H,4-6,9,11-12,15,19H2,1-3H3,(H2,37,39)(H,38,40,45).
What are the key properties of 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 650.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(2,7-diethyl-1-oxo-3,4,4a,5,6,8-hexahydropyrido[1,2-c]pyrimidin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134166127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).