(2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide

C22H36FN7O4 — CID 138753326

IUPAC(2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(N2CCN3CCOC[C@@H]3C2)n1
InChIInChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1
InChIKeyZUQCOBLJLUYLKK-MSOLQXFVSA-N
MW481.57 g/mol
LogP0.73
Rot. Bonds9

About (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide

(2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide (PubChem CID 138753326) has the molecular formula C22H36FN7O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide.

Molecular Properties

Compound Name(2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
PubChem CID138753326
Molecular FormulaC22H36FN7O4
Molecular Weight481.57 g/mol
Exact Mass481.28
IUPAC Name(2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(N2CCN3CCOC[C@@H]3C2)n1
InChIInChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1
InChIKeyZUQCOBLJLUYLKK-MSOLQXFVSA-N
XLogP0.73
TPSA126.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide?
The IUPAC name of (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide (CID 138753326) is (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide.
What is the SMILES notation for (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide?
The canonical SMILES for (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(N2CCN3CCOC[C@@H]3C2)n1.
What is the InChIKey of (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide?
The InChIKey is ZUQCOBLJLUYLKK-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1.
What are the key properties of (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide?
(2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide has a molecular weight of 481.57 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoro-2-methylpyrimidin-4-yl]-2-(cyclopentylmethyl)-3-[hydroxy(hydroxymethyl)amino]propanehydrazide is sourced from PubChem (CID 138753326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).