N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C20H25FN6O2 — CID 96563957

IUPACN-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C20H25FN6O2/c1-15(18(28)22-9-6-16-4-2-5-17(21)14-16)25-20(29)27-12-10-26(11-13-27)19-23-7-3-8-24-19/h2-5,7-8,14-15H,6,9-13H2,1H3,(H,22,28)(H,25,29)/t15-/m1/s1
InChIKeyLCHGUSSRRBPFPW-OAHLLOKOSA-N
MW400.46 g/mol
LogP1.19
Rot. Bonds6

About N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 96563957) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID96563957
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC NameN-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C20H25FN6O2/c1-15(18(28)22-9-6-16-4-2-5-17(21)14-16)25-20(29)27-12-10-26(11-13-27)19-23-7-3-8-24-19/h2-5,7-8,14-15H,6,9-13H2,1H3,(H,22,28)(H,25,29)/t15-/m1/s1
InChIKeyLCHGUSSRRBPFPW-OAHLLOKOSA-N
XLogP1.19
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[(3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71964479
N-[(2S)-1-[(3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 56723865
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55922334
N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108901769
N-(4-phenylbutan-2-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 47015071
N-[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 97267692
N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]piperazine-1-carboxamide
CID 52897953
4-(4-fluorophenyl)-N-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]piperazine-1-carboxamide
CID 95395325
N-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71691785
N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 96564094

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 96563957) is N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)NCCc1cccc(F)c1.
What is the InChIKey of N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is LCHGUSSRRBPFPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-15(18(28)22-9-6-16-4-2-5-17(21)14-16)25-20(29)27-12-10-26(11-13-27)19-23-7-3-8-24-19/h2-5,7-8,14-15H,6,9-13H2,1H3,(H,22,28)(H,25,29)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 96563957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).