(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one

C26H36N6O2 — CID 154981475

IUPAC(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(CC3CC3)N3CCNCC3)cc2)n1
InChIInChI=1S/C26H36N6O2/c1-3-22-17-34-26(33)32(22)24-10-11-28-25(30-24)29-18(2)20-6-8-21(9-7-20)23(16-19-4-5-19)31-14-12-27-13-15-31/h6-11,18-19,22-23,27H,3-5,12-17H2,1-2H3,(H,28,29,30)/t18-,22-,23?/m0/s1
InChIKeyLEIHXKIXVQLXMT-OFSKKJKASA-N
MW464.61 g/mol
LogP4.13
Rot. Bonds9

About (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one (PubChem CID 154981475) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
PubChem CID154981475
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(CC3CC3)N3CCNCC3)cc2)n1
InChIInChI=1S/C26H36N6O2/c1-3-22-17-34-26(33)32(22)24-10-11-28-25(30-24)29-18(2)20-6-8-21(9-7-20)23(16-19-4-5-19)31-14-12-27-13-15-31/h6-11,18-19,22-23,27H,3-5,12-17H2,1-2H3,(H,28,29,30)/t18-,22-,23?/m0/s1
InChIKeyLEIHXKIXVQLXMT-OFSKKJKASA-N
XLogP4.13
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one (CID 154981475) is (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one is CC[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(CC3CC3)N3CCNCC3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one?
The InChIKey is LEIHXKIXVQLXMT-OFSKKJKASA-N. The full InChI is InChI=1S/C26H36N6O2/c1-3-22-17-34-26(33)32(22)24-10-11-28-25(30-24)29-18(2)20-6-8-21(9-7-20)23(16-19-4-5-19)31-14-12-27-13-15-31/h6-11,18-19,22-23,27H,3-5,12-17H2,1-2H3,(H,28,29,30)/t18-,22-,23?/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one has a molecular weight of 464.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 154981475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).