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

C26H38N6O2 — CID 89489763

IUPAC(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-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)CC3)cc2)n1
InChIInChI=1S/C26H38N6O2/c1-18(2)23-17-34-26(33)32(23)24-10-11-27-25(29-24)28-20(5)22-8-6-21(7-9-22)16-30-12-14-31(15-13-30)19(3)4/h6-11,18-20,23H,12-17H2,1-5H3,(H,27,28,29)/t20-,23+/m0/s1
InChIKeyBNCDBRDHFHZPAH-NZQKXSOJSA-N
MW466.63 g/mol
LogP4.16
Rot. Bonds8

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

(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89489763) 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-[(4-propan-2-ylpiperazin-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89489763
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-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)CC3)cc2)n1
InChIInChI=1S/C26H38N6O2/c1-18(2)23-17-34-26(33)32(23)24-10-11-27-25(29-24)28-20(5)22-8-6-21(7-9-22)16-30-12-14-31(15-13-30)19(3)4/h6-11,18-20,23H,12-17H2,1-5H3,(H,27,28,29)/t20-,23+/m0/s1
InChIKeyBNCDBRDHFHZPAH-NZQKXSOJSA-N
XLogP4.16
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89489763) is (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-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-[(4-propan-2-ylpiperazin-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-[(4-propan-2-ylpiperazin-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)CC3)cc2)n1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is BNCDBRDHFHZPAH-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-18(2)23-17-34-26(33)32(23)24-10-11-27-25(29-24)28-20(5)22-8-6-21(7-9-22)16-30-12-14-31(15-13-30)19(3)4/h6-11,18-20,23H,12-17H2,1-5H3,(H,27,28,29)/t20-,23+/m0/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-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, 8 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-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).