(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide

C25H35FN6O2 — CID 162370202

IUPAC(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCOc1nc(N2CCN(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)ncc1F
InChIInChI=1S/C25H35FN6O2/c1-19-17-31(24-28-16-22(26)23(29-24)34-2)14-15-32(19)25(33)27-11-8-20-9-12-30(13-10-20)18-21-6-4-3-5-7-21/h3-7,16,19-20H,8-15,17-18H2,1-2H3,(H,27,33)/t19-/m1/s1
InChIKeyDGPAJDAEAWNBIN-LJQANCHMSA-N
MW470.59 g/mol
LogP3.15
Rot. Bonds7

About (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 162370202) has the molecular formula C25H35FN6O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
PubChem CID162370202
Molecular FormulaC25H35FN6O2
Molecular Weight470.59 g/mol
Exact Mass470.28
IUPAC Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCOc1nc(N2CCN(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)ncc1F
InChIInChI=1S/C25H35FN6O2/c1-19-17-31(24-28-16-22(26)23(29-24)34-2)14-15-32(19)25(33)27-11-8-20-9-12-30(13-10-20)18-21-6-4-3-5-7-21/h3-7,16,19-20H,8-15,17-18H2,1-2H3,(H,27,33)/t19-/m1/s1
InChIKeyDGPAJDAEAWNBIN-LJQANCHMSA-N
XLogP3.15
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide (CID 162370202) is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide is COc1nc(N2CCN(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@H](C)C2)ncc1F.
What is the InChIKey of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
The InChIKey is DGPAJDAEAWNBIN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H35FN6O2/c1-19-17-31(24-28-16-22(26)23(29-24)34-2)14-15-32(19)25(33)27-11-8-20-9-12-30(13-10-20)18-21-6-4-3-5-7-21/h3-7,16,19-20H,8-15,17-18H2,1-2H3,(H,27,33)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide?
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-fluoro-4-methoxypyrimidin-2-yl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162370202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).