(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C26H38N6O2 — CID 71543223

IUPAC(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)C(C)(C)C3)cc2)n1
InChIInChI=1S/C26H38N6O2/c1-18(2)22-16-34-25(33)32(22)23-11-12-27-24(29-23)28-19(3)21-9-7-20(8-10-21)15-31-14-13-30(6)26(4,5)17-31/h7-12,18-19,22H,13-17H2,1-6H3,(H,27,28,29)/t19-,22+/m0/s1
InChIKeyZUSUQVVEAKBKTO-SIKLNZKXSA-N
MW466.63 g/mol
LogP4.16
Rot. Bonds7

About (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 71543223) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID71543223
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)C(C)(C)C3)cc2)n1
InChIInChI=1S/C26H38N6O2/c1-18(2)22-16-34-25(33)32(22)23-11-12-27-24(29-23)28-19(3)21-9-7-20(8-10-21)15-31-14-13-30(6)26(4,5)17-31/h7-12,18-19,22H,13-17H2,1-6H3,(H,27,28,29)/t19-,22+/m0/s1
InChIKeyZUSUQVVEAKBKTO-SIKLNZKXSA-N
XLogP4.16
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 71543223) is (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)C(C)(C)C3)cc2)n1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is ZUSUQVVEAKBKTO-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-18(2)22-16-34-25(33)32(22)23-11-12-27-24(29-23)28-19(3)21-9-7-20(8-10-21)15-31-14-13-30(6)26(4,5)17-31/h7-12,18-19,22H,13-17H2,1-6H3,(H,27,28,29)/t19-,22+/m0/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 466.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71543223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).