tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

C23H29N5O3 — CID 175542629

IUPACtert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(-c3cnccc3C#N)ccc2N)C(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N5O3/c1-15-12-28(18(14-29)13-27(15)22(30)31-23(2,3)4)21-9-16(5-6-20(21)25)19-11-26-8-7-17(19)10-24/h5-9,11,15,18,29H,12-14,25H2,1-4H3/t15-,18?/m0/s1
InChIKeyRCDAONRACYWMOR-BUSXIPJBSA-N
MW423.52 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 175542629) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
PubChem CID175542629
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nametert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(-c3cnccc3C#N)ccc2N)C(CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29N5O3/c1-15-12-28(18(14-29)13-27(15)22(30)31-23(2,3)4)21-9-16(5-6-20(21)25)19-11-26-8-7-17(19)10-24/h5-9,11,15,18,29H,12-14,25H2,1-4H3/t15-,18?/m0/s1
InChIKeyRCDAONRACYWMOR-BUSXIPJBSA-N
XLogP3.01
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 175088150
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 164854860
[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
CID 155172856
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carbonitrile
CID 102780843
tert-butyl N-[(3S,5S)-2-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 172720966
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446
tert-butyl 4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175714263
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 68888036

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (CID 175542629) is tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2cc(-c3cnccc3C#N)ccc2N)C(CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is RCDAONRACYWMOR-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15-12-28(18(14-29)13-27(15)22(30)31-23(2,3)4)21-9-16(5-6-20(21)25)19-11-26-8-7-17(19)10-24/h5-9,11,15,18,29H,12-14,25H2,1-4H3/t15-,18?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175542629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).