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

C26H38N6O2 — CID 71541808

IUPAC(4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-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(CN3CCC(N(C)C)CC3)cc2)n1
InChIInChI=1S/C26H38N6O2/c1-18(2)23-17-34-26(33)32(23)24-10-13-27-25(29-24)28-19(3)21-8-6-20(7-9-21)16-31-14-11-22(12-15-31)30(4)5/h6-10,13,18-19,22-23H,11-12,14-17H2,1-5H3,(H,27,28,29)/t19-,23+/m0/s1
InChIKeyOXPZKAYILDTYSK-WMZHIEFXSA-N
MW466.63 g/mol
LogP4.16
Rot. Bonds8

About (4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71541808) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71541808
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-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(CN3CCC(N(C)C)CC3)cc2)n1
InChIInChI=1S/C26H38N6O2/c1-18(2)23-17-34-26(33)32(23)24-10-13-27-25(29-24)28-19(3)21-8-6-20(7-9-21)16-31-14-11-22(12-15-31)30(4)5/h6-10,13,18-19,22-23H,11-12,14-17H2,1-5H3,(H,27,28,29)/t19-,23+/m0/s1
InChIKeyOXPZKAYILDTYSK-WMZHIEFXSA-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)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71541808) is (4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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(CN3CCC(N(C)C)CC3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OXPZKAYILDTYSK-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-18(2)23-17-34-26(33)32(23)24-10-13-27-25(29-24)28-19(3)21-8-6-20(7-9-21)16-31-14-11-22(12-15-31)30(4)5/h6-10,13,18-19,22-23H,11-12,14-17H2,1-5H3,(H,27,28,29)/t19-,23+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-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)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71541808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).