4-[8-amino-3-(2,7-dimethyl-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

C31H33F3N8O3 — CID 121461266

IUPAC4-[8-amino-3-(2,7-dimethyl-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(C)CCC3CCN(C)C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H33F3N8O3/c1-4-45-22-15-18(27(43)38-23-16-19(8-11-36-23)31(32,33)34)5-6-21(22)24-25-26(35)37-12-14-41(25)28(39-24)30(2)10-7-20-9-13-40(3)29(44)42(20)17-30/h5-6,8,11-12,14-16,20H,4,7,9-10,13,17H2,1-3H3,(H2,35,37)(H,36,38,43)
InChIKeyIPKWFJWKRLRNPZ-UHFFFAOYSA-N
MW622.65 g/mol
LogP5.22
Rot. Bonds6

About 4-[8-amino-3-(2,7-dimethyl-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-dimethyl-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 121461266) has the molecular formula C31H33F3N8O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 4-[8-amino-3-(2,7-dimethyl-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-dimethyl-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 CID121461266
Molecular FormulaC31H33F3N8O3
Molecular Weight622.65 g/mol
Exact Mass622.26
IUPAC Name4-[8-amino-3-(2,7-dimethyl-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(C)CCC3CCN(C)C(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C31H33F3N8O3/c1-4-45-22-15-18(27(43)38-23-16-19(8-11-36-23)31(32,33)34)5-6-21(22)24-25-26(35)37-12-14-41(25)28(39-24)30(2)10-7-20-9-13-40(3)29(44)42(20)17-30/h5-6,8,11-12,14-16,20H,4,7,9-10,13,17H2,1-3H3,(H2,35,37)(H,36,38,43)
InChIKeyIPKWFJWKRLRNPZ-UHFFFAOYSA-N
XLogP5.22
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-(2,7-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(2,7-dimethyl-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-dimethyl-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 121461266) is 4-[8-amino-3-(2,7-dimethyl-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-dimethyl-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-dimethyl-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(C)CCC3CCN(C)C(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-(2,7-dimethyl-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 IPKWFJWKRLRNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O3/c1-4-45-22-15-18(27(43)38-23-16-19(8-11-36-23)31(32,33)34)5-6-21(22)24-25-26(35)37-12-14-41(25)28(39-24)30(2)10-7-20-9-13-40(3)29(44)42(20)17-30/h5-6,8,11-12,14-16,20H,4,7,9-10,13,17H2,1-3H3,(H2,35,37)(H,36,38,43).
What are the key properties of 4-[8-amino-3-(2,7-dimethyl-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-dimethyl-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 622.65 g/mol, XLogP of 5.22, 6 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-dimethyl-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 121461266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).