N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H27N7O3 — CID 175202708

IUPACN-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccccc3)ncn2)c(OC)cc1-n1cnc(C)c1
InChIInChI=1S/C27H27N7O3/c1-4-27(35)32-20-12-21(24(36-3)13-23(20)33-15-18(2)30-17-33)31-25-14-26(29-16-28-25)34-22(10-11-37-34)19-8-6-5-7-9-19/h4-9,12-17,22H,1,10-11H2,2-3H3,(H,32,35)(H,28,29,31)
InChIKeyKDVKFGOJYXKWLR-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.73
Rot. Bonds8

About N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 175202708) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID175202708
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC NameN-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccccc3)ncn2)c(OC)cc1-n1cnc(C)c1
InChIInChI=1S/C27H27N7O3/c1-4-27(35)32-20-12-21(24(36-3)13-23(20)33-15-18(2)30-17-33)31-25-14-26(29-16-28-25)34-22(10-11-37-34)19-8-6-5-7-9-19/h4-9,12-17,22H,1,10-11H2,2-3H3,(H,32,35)(H,28,29,31)
InChIKeyKDVKFGOJYXKWLR-UHFFFAOYSA-N
XLogP4.73
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[4-methoxy-2-[4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155136964
N-[4-methoxy-5-[[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 155136735
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-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(3-phenylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 166109985
3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid
CID 174216902
N-[5-[[6-[3-(3-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 175207730
N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 175207069
3-[3-[(3R)-2-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]phenyl]benzoic acid
CID 174216877
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenylmethoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 166110216
N-[4-methoxy-2-(4-methyl-3-oxopiperazin-1-yl)-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 166110281
N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 175193898

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 175202708) is N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccccc3)ncn2)c(OC)cc1-n1cnc(C)c1.
What is the InChIKey of N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is KDVKFGOJYXKWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-4-27(35)32-20-12-21(24(36-3)13-23(20)33-15-18(2)30-17-33)31-25-14-26(29-16-28-25)34-22(10-11-37-34)19-8-6-5-7-9-19/h4-9,12-17,22H,1,10-11H2,2-3H3,(H,32,35)(H,28,29,31).
What are the key properties of N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 497.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-(4-methylimidazol-1-yl)-5-[[6-(3-phenyl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175202708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).