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

C25H36N6O2 — CID 71541810

IUPAC(4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@]1(C)COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H36N6O2/c1-18(2)25(4)17-33-24(32)31(25)22-10-11-26-23(28-22)27-19(3)21-8-6-20(7-9-21)16-30-14-12-29(5)13-15-30/h6-11,18-19H,12-17H2,1-5H3,(H,26,27,28)/t19-,25+/m0/s1
InChIKeyZXJPIOXEBIYSLQ-UQBPGWFLSA-N
MW452.60 g/mol
LogP3.77
Rot. Bonds7

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

(4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71541810) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71541810
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name(4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@]1(C)COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H36N6O2/c1-18(2)25(4)17-33-24(32)31(25)22-10-11-26-23(28-22)27-19(3)21-8-6-20(7-9-21)16-30-14-12-29(5)13-15-30/h6-11,18-19H,12-17H2,1-5H3,(H,26,27,28)/t19-,25+/m0/s1
InChIKeyZXJPIOXEBIYSLQ-UQBPGWFLSA-N
XLogP3.77
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71541810) is (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-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)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@]1(C)COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(C)CC3)cc2)n1.
What is the InChIKey of (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ZXJPIOXEBIYSLQ-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-18(2)25(4)17-33-24(32)31(25)22-10-11-26-23(28-22)27-19(3)21-8-6-20(7-9-21)16-30-14-12-29(5)13-15-30/h6-11,18-19H,12-17H2,1-5H3,(H,26,27,28)/t19-,25+/m0/s1.
What are the key properties of (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 452.60 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71541810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).