N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C20H23N7O3 — CID 164624385

IUPACN-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NO)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23N7O3/c28-19(25-30)16(12-14-4-2-1-3-5-14)24-20(29)27-10-8-26(9-11-27)18-15-6-7-21-17(15)22-13-23-18/h1-7,13,16,30H,8-12H2,(H,24,29)(H,25,28)(H,21,22,23)/t16-/m1/s1
InChIKeyZDNKOVSXMPLCPL-MRXNPFEDSA-N
MW409.45 g/mol
LogP0.91
Rot. Bonds5

About N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 164624385) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID164624385
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC NameN-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NO)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23N7O3/c28-19(25-30)16(12-14-4-2-1-3-5-14)24-20(29)27-10-8-26(9-11-27)18-15-6-7-21-17(15)22-13-23-18/h1-7,13,16,30H,8-12H2,(H,24,29)(H,25,28)(H,21,22,23)/t16-/m1/s1
InChIKeyZDNKOVSXMPLCPL-MRXNPFEDSA-N
XLogP0.91
TPSA126.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 164624385) is N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is O=C(NO)[C@@H](Cc1ccccc1)NC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is ZDNKOVSXMPLCPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N7O3/c28-19(25-30)16(12-14-4-2-1-3-5-14)24-20(29)27-10-8-26(9-11-27)18-15-6-7-21-17(15)22-13-23-18/h1-7,13,16,30H,8-12H2,(H,24,29)(H,25,28)(H,21,22,23)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 164624385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).