N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine

C29H31N7O — CID 164533844

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(-c4cccnc4)c(N4OCC[C@H]4c4ccccc4)n3)cc2)CC1
InChIInChI=1S/C29H31N7O/c1-34-15-17-35(18-16-34)25-11-9-24(10-12-25)32-29-31-21-26(23-8-5-14-30-20-23)28(33-29)36-27(13-19-37-36)22-6-3-2-4-7-22/h2-12,14,20-21,27H,13,15-19H2,1H3,(H,31,32,33)/t27-/m0/s1
InChIKeyJGFPCOIQOGNAAF-MHZLTWQESA-N
MW493.62 g/mol
LogP4.92
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine (PubChem CID 164533844) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine
PubChem CID164533844
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(-c4cccnc4)c(N4OCC[C@H]4c4ccccc4)n3)cc2)CC1
InChIInChI=1S/C29H31N7O/c1-34-15-17-35(18-16-34)25-11-9-24(10-12-25)32-29-31-21-26(23-8-5-14-30-20-23)28(33-29)36-27(13-19-37-36)22-6-3-2-4-7-22/h2-12,14,20-21,27H,13,15-19H2,1H3,(H,31,32,33)/t27-/m0/s1
InChIKeyJGFPCOIQOGNAAF-MHZLTWQESA-N
XLogP4.92
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-4-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-2-amine
CID 175754235
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533944
5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533760
5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533807
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175753999
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155756395
2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 175753997
4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164533710
2-[4-[1-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 155756411
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754151
phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 164533893
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533859

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine (CID 164533844) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(-c4cccnc4)c(N4OCC[C@H]4c4ccccc4)n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is JGFPCOIQOGNAAF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N7O/c1-34-15-17-35(18-16-34)25-11-9-24(10-12-25)32-29-31-21-26(23-8-5-14-30-20-23)28(33-29)36-27(13-19-37-36)22-6-3-2-4-7-22/h2-12,14,20-21,27H,13,15-19H2,1H3,(H,31,32,33)/t27-/m0/s1.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 493.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 164533844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).