tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate

C23H39N7O4 — CID 168833454

IUPACtert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate
SMILESCC1C(C)N(c2cc(/C(N)=N/O)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H39N7O4/c1-14-15(2)30(22(31)34-23(4,5)6)12-11-29(14)19-13-17(20(24)27-32)25-21(26-19)33-16(3)18-9-8-10-28(18)7/h13-16,18,32H,8-12H2,1-7H3,(H2,24,27)/t14?,15?,16-,18-/m0/s1
InChIKeyPBEMHBOYDQILHO-OBQMCRIKSA-N
MW477.61 g/mol
LogP2.27
Rot. Bonds5

About tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate (PubChem CID 168833454) has the molecular formula C23H39N7O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate
PubChem CID168833454
Molecular FormulaC23H39N7O4
Molecular Weight477.61 g/mol
Exact Mass477.31
IUPAC Nametert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate
SMILESCC1C(C)N(c2cc(/C(N)=N/O)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H39N7O4/c1-14-15(2)30(22(31)34-23(4,5)6)12-11-29(14)19-13-17(20(24)27-32)25-21(26-19)33-16(3)18-9-8-10-28(18)7/h13-16,18,32H,8-12H2,1-7H3,(H2,24,27)/t14?,15?,16-,18-/m0/s1
InChIKeyPBEMHBOYDQILHO-OBQMCRIKSA-N
XLogP2.27
TPSA129.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-2-yl]oxyethyl]pyrrolidine-1-carboxylate
CID 177290826
tert-butyl (2S)-4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 168833410
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833428
tert-butyl 4-[2-cyano-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162375549
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
tert-butyl 4-[1-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
CID 168833573
tert-butyl 4-[2-[methoxy(methyl)carbamoyl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 162375545
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
CID 69000587
2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
CID 163646145
tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]quinazolin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 171415554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate (CID 168833454) is tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate is CC1C(C)N(c2cc(/C(N)=N/O)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate?
The InChIKey is PBEMHBOYDQILHO-OBQMCRIKSA-N. The full InChI is InChI=1S/C23H39N7O4/c1-14-15(2)30(22(31)34-23(4,5)6)12-11-29(14)19-13-17(20(24)27-32)25-21(26-19)33-16(3)18-9-8-10-28(18)7/h13-16,18,32H,8-12H2,1-7H3,(H2,24,27)/t14?,15?,16-,18-/m0/s1.
What are the key properties of tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168833454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).