N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine

C26H29F3N6O2 — CID 166135340

IUPACN-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
SMILESCN1CCN(c2ccc(Nc3cc(N4OCC[C@@H]4c4ccccc4)ncn3)cc2OCC(F)(F)F)CC1
InChIInChI=1S/C26H29F3N6O2/c1-33-10-12-34(13-11-33)22-8-7-20(15-23(22)36-17-26(27,28)29)32-24-16-25(31-18-30-24)35-21(9-14-37-35)19-5-3-2-4-6-19/h2-8,15-16,18,21H,9-14,17H2,1H3,(H,30,31,32)/t21-/m1/s1
InChIKeyHHKMELPIFCDRIT-OAQYLSRUSA-N
MW514.55 g/mol
LogP4.80
Rot. Bonds7

About N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine

N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (PubChem CID 166135340) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
PubChem CID166135340
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC NameN-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
SMILESCN1CCN(c2ccc(Nc3cc(N4OCC[C@@H]4c4ccccc4)ncn3)cc2OCC(F)(F)F)CC1
InChIInChI=1S/C26H29F3N6O2/c1-33-10-12-34(13-11-33)22-8-7-20(15-23(22)36-17-26(27,28)29)32-24-16-25(31-18-30-24)35-21(9-14-37-35)19-5-3-2-4-6-19/h2-8,15-16,18,21H,9-14,17H2,1H3,(H,30,31,32)/t21-/m1/s1
InChIKeyHHKMELPIFCDRIT-OAQYLSRUSA-N
XLogP4.80
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.80
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

1-[2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 165155947
N-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
CID 166135395
N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
CID 166135302
6-[(3R)-3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
CID 166135377
6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
CID 174175256
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
6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-methylsulfonylphenyl]pyrimidin-4-amine
CID 166135257
N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754123
N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155695774
N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-amine
CID 170673343
N-[5-[[6-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155696460
N-(2-methyl-4-morpholin-4-ylphenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
CID 166135255

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (CID 166135340) is N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is CN1CCN(c2ccc(Nc3cc(N4OCC[C@@H]4c4ccccc4)ncn3)cc2OCC(F)(F)F)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
The InChIKey is HHKMELPIFCDRIT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-33-10-12-34(13-11-33)22-8-7-20(15-23(22)36-17-26(27,28)29)32-24-16-25(31-18-30-24)35-21(9-14-37-35)19-5-3-2-4-6-19/h2-8,15-16,18,21H,9-14,17H2,1H3,(H,30,31,32)/t21-/m1/s1.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?
N-[4-(4-methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine has a molecular weight of 514.55 g/mol, XLogP of 4.80, 7 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)-3-(2,2,2-trifluoroethoxy)phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 166135340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).