[5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate

C65H73Cl2F2N15O4 — CID 167225406

IUPAC[5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate
SMILESCC(C1CCN(C)[C@@H](COc2nc3c(c(N4Cc5c(F)ncn5C[C@H]4C)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1)[C@@H](N)C(=O)Oc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3Cc4c(F)ncn4C[C@H]3C)C2)c2c(Cl)cccc2c1
InChIInChI=1S/C65H73Cl2F2N15O4/c1-37-27-81-35-71-59(68)54(81)31-83(37)61-46-18-22-79(52-16-8-11-40-10-6-14-48(66)56(40)52)29-50(46)73-65(76-61)87-34-44-24-41(17-21-78(44)5)39(3)58(70)63(85)88-45-25-42-12-7-15-49(67)57(42)53(26-45)80-23-19-47-51(30-80)74-64(86-33-43-13-9-20-77(43)4)75-62(47)84-32-55-60(69)72-36-82(55)28-38(84)2/h6-8,10-12,14-16,25-26,35-39,41,43-44,58H,9,13,17-24,27-34,70H2,1-5H3/t37-,38-,39?,41?,43+,44-,58-/m1/s1
InChIKeyVAOQYUORYBFTBX-OZMDSKGGSA-N
MW1237.30 g/mol
LogP9.62
Rot. Bonds14

About [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate

[5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate (PubChem CID 167225406) has the molecular formula C65H73Cl2F2N15O4 and a molecular weight of 1237.30 g/mol. Its IUPAC name is [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate.

Molecular Properties

Compound Name[5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate
PubChem CID167225406
Molecular FormulaC65H73Cl2F2N15O4
Molecular Weight1237.30 g/mol
Exact Mass1235.53
IUPAC Name[5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate
SMILESCC(C1CCN(C)[C@@H](COc2nc3c(c(N4Cc5c(F)ncn5C[C@H]4C)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1)[C@@H](N)C(=O)Oc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3Cc4c(F)ncn4C[C@H]3C)C2)c2c(Cl)cccc2c1
InChIInChI=1S/C65H73Cl2F2N15O4/c1-37-27-81-35-71-59(68)54(81)31-83(37)61-46-18-22-79(52-16-8-11-40-10-6-14-48(66)56(40)52)29-50(46)73-65(76-61)87-34-44-24-41(17-21-78(44)5)39(3)58(70)63(85)88-45-25-42-12-7-15-49(67)57(42)53(26-45)80-23-19-47-51(30-80)74-64(86-33-43-13-9-20-77(43)4)75-62(47)84-32-55-60(69)72-36-82(55)28-38(84)2/h6-8,10-12,14-16,25-26,35-39,41,43-44,58H,9,13,17-24,27-34,70H2,1-5H3/t37-,38-,39?,41?,43+,44-,58-/m1/s1
InChIKeyVAOQYUORYBFTBX-OZMDSKGGSA-N
XLogP9.62
TPSA177.42 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.30
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate?
The IUPAC name of [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate (CID 167225406) is [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate.
What is the SMILES notation for [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate?
The canonical SMILES for [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate is CC(C1CCN(C)[C@@H](COc2nc3c(c(N4Cc5c(F)ncn5C[C@H]4C)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1)[C@@H](N)C(=O)Oc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3Cc4c(F)ncn4C[C@H]3C)C2)c2c(Cl)cccc2c1.
What is the InChIKey of [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate?
The InChIKey is VAOQYUORYBFTBX-OZMDSKGGSA-N. The full InChI is InChI=1S/C65H73Cl2F2N15O4/c1-37-27-81-35-71-59(68)54(81)31-83(37)61-46-18-22-79(52-16-8-11-40-10-6-14-48(66)56(40)52)29-50(46)73-65(76-61)87-34-44-24-41(17-21-78(44)5)39(3)58(70)63(85)88-45-25-42-12-7-15-49(67)57(42)53(26-45)80-23-19-47-51(30-80)74-64(86-33-43-13-9-20-77(43)4)75-62(47)84-32-55-60(69)72-36-82(55)28-38(84)2/h6-8,10-12,14-16,25-26,35-39,41,43-44,58H,9,13,17-24,27-34,70H2,1-5H3/t37-,38-,39?,41?,43+,44-,58-/m1/s1.
What are the key properties of [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate?
[5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate has a molecular weight of 1237.30 g/mol, XLogP of 9.62, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] (2R)-2-amino-3-[(2R)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpiperidin-4-yl]butanoate is sourced from PubChem (CID 167225406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).