(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride

C31H39Cl3N8O2 — CID 70248995

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCCc1cnc([C@@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccc(C)cc2C)nc1.Cl.Cl.Cl
InChIInChI=1S/C31H36N8O2.3ClH/c1-5-21-13-33-28(34-14-21)25(24-9-6-18(2)12-19(24)3)17-36-29-31(41)39-23(16-35-29)8-10-26(39)30(40)37-15-22-7-11-27(32)38-20(22)4;;;/h6-7,9,11-14,16,25-26H,5,8,10,15,17H2,1-4H3,(H2,32,38)(H,35,36)(H,37,40);3*1H/t25-,26-;;;/m0.../s1
InChIKeyAPZVTXFYVIFHRP-RDZXZRSHSA-N
MW662.07 g/mol
LogP4.81
Rot. Bonds9

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (PubChem CID 70248995) has the molecular formula C31H39Cl3N8O2 and a molecular weight of 662.07 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
PubChem CID70248995
Molecular FormulaC31H39Cl3N8O2
Molecular Weight662.07 g/mol
Exact Mass660.23
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCCc1cnc([C@@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccc(C)cc2C)nc1.Cl.Cl.Cl
InChIInChI=1S/C31H36N8O2.3ClH/c1-5-21-13-33-28(34-14-21)25(24-9-6-18(2)12-19(24)3)17-36-29-31(41)39-23(16-35-29)8-10-26(39)30(40)37-15-22-7-11-27(32)38-20(22)4;;;/h6-7,9,11-14,16,25-26H,5,8,10,15,17H2,1-4H3,(H2,32,38)(H,35,36)(H,37,40);3*1H/t25-,26-;;;/m0.../s1
InChIKeyAPZVTXFYVIFHRP-RDZXZRSHSA-N
XLogP4.81
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.07
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (CID 70248995) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is CCc1cnc([C@@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccc(C)cc2C)nc1.Cl.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The InChIKey is APZVTXFYVIFHRP-RDZXZRSHSA-N. The full InChI is InChI=1S/C31H36N8O2.3ClH/c1-5-21-13-33-28(34-14-21)25(24-9-6-18(2)12-19(24)3)17-36-29-31(41)39-23(16-35-29)8-10-26(39)30(40)37-15-22-7-11-27(32)38-20(22)4;;;/h6-7,9,11-14,16,25-26H,5,8,10,15,17H2,1-4H3,(H2,32,38)(H,35,36)(H,37,40);3*1H/t25-,26-;;;/m0.../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride has a molecular weight of 662.07 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-(5-ethylpyrimidin-2-yl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is sourced from PubChem (CID 70248995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).