ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate

C27H32FN7O7 — CID 167526243

IUPACethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C27H32FN7O7/c1-3-40-25(36)22-23(35(38)39)24(31-26(30-22)41-17-21-13-19(28)14-32(21)2)33-11-12-34(20(15-33)9-10-29)27(37)42-16-18-7-5-4-6-8-18/h4-8,19-21H,3,9,11-17H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyNLPQSVKJBHBUJJ-HKBOAZHASA-N
MW585.59 g/mol
LogP2.72
Rot. Bonds10

About ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate

ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate (PubChem CID 167526243) has the molecular formula C27H32FN7O7 and a molecular weight of 585.59 g/mol. Its IUPAC name is ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate
PubChem CID167526243
Molecular FormulaC27H32FN7O7
Molecular Weight585.59 g/mol
Exact Mass585.23
IUPAC Nameethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c1[N+](=O)[O-]
InChIInChI=1S/C27H32FN7O7/c1-3-40-25(36)22-23(35(38)39)24(31-26(30-22)41-17-21-13-19(28)14-32(21)2)33-11-12-34(20(15-33)9-10-29)27(37)42-16-18-7-5-4-6-8-18/h4-8,19-21H,3,9,11-17H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyNLPQSVKJBHBUJJ-HKBOAZHASA-N
XLogP2.72
TPSA164.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate with MolForge

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Related Compounds

5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
CID 167526282
(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 175200411
benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 175393115
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851700
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-oxo-6,8-dihydro-5H-quinazolin-4-yl]piperazine-1-carboxylate
CID 163270371
4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134325896
benzyl 4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175393136
benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526289
benzyl (2S)-2-(cyanomethyl)-4-[3-(8-methylnaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 167526279
benzyl (2S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526360
benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526269
7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
CID 163269517

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate (CID 167526243) is ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate is CCOC(=O)c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate?
The InChIKey is NLPQSVKJBHBUJJ-HKBOAZHASA-N. The full InChI is InChI=1S/C27H32FN7O7/c1-3-40-25(36)22-23(35(38)39)24(31-26(30-22)41-17-21-13-19(28)14-32(21)2)33-11-12-34(20(15-33)9-10-29)27(37)42-16-18-7-5-4-6-8-18/h4-8,19-21H,3,9,11-17H2,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate?
ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate has a molecular weight of 585.59 g/mol, XLogP of 2.72, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-nitropyrimidine-4-carboxylate is sourced from PubChem (CID 167526243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).