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

C27H40N6O2 — CID 89489769

IUPAC(4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C27H40N6O2/c1-19(2)23-18-35-26(34)33(23)24-11-12-28-25(30-24)29-20(3)22-9-7-21(8-10-22)17-31-13-15-32(16-14-31)27(4,5)6/h7-12,19-20,23H,13-18H2,1-6H3,(H,28,29,30)/t20-,23+/m0/s1
InChIKeyRATFKZFHSUHIAF-NZQKXSOJSA-N
MW480.66 g/mol
LogP4.55
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489769) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489769
Molecular FormulaC27H40N6O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C27H40N6O2/c1-19(2)23-18-35-26(34)33(23)24-11-12-28-25(30-24)29-20(3)22-9-7-21(8-10-22)17-31-13-15-32(16-14-31)27(4,5)6/h7-12,19-20,23H,13-18H2,1-6H3,(H,28,29,30)/t20-,23+/m0/s1
InChIKeyRATFKZFHSUHIAF-NZQKXSOJSA-N
XLogP4.55
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489769) is (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is RATFKZFHSUHIAF-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H40N6O2/c1-19(2)23-18-35-26(34)33(23)24-11-12-28-25(30-24)29-20(3)22-9-7-21(8-10-22)17-31-13-15-32(16-14-31)27(4,5)6/h7-12,19-20,23H,13-18H2,1-6H3,(H,28,29,30)/t20-,23+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 480.66 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).