4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one

C25H35N9O3 — CID 154974644

IUPAC4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)OCC4C4CC4)n3)c2)C[C@@H]1C
InChIInChI=1S/C25H35N9O3/c1-6-22(35)33-15(2)9-31(10-16(33)3)14-32-11-20(26-13-32)17(4)27-23-28-18(5)29-24(30-23)34-21(19-7-8-19)12-37-25(34)36/h6,11,13,15-17,19,21H,1,7-10,12,14H2,2-5H3,(H,27,28,29,30)/t15-,16+,17-,21?/m0/s1
InChIKeyZYHFLKFBFVSKRB-VDXVPGQCSA-N
MW509.62 g/mol
LogP2.35
Rot. Bonds8

About 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one

4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one (PubChem CID 154974644) has the molecular formula C25H35N9O3 and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
PubChem CID154974644
Molecular FormulaC25H35N9O3
Molecular Weight509.62 g/mol
Exact Mass509.29
IUPAC Name4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)OCC4C4CC4)n3)c2)C[C@@H]1C
InChIInChI=1S/C25H35N9O3/c1-6-22(35)33-15(2)9-31(10-16(33)3)14-32-11-20(26-13-32)17(4)27-23-28-18(5)29-24(30-23)34-21(19-7-8-19)12-37-25(34)36/h6,11,13,15-17,19,21H,1,7-10,12,14H2,2-5H3,(H,27,28,29,30)/t15-,16+,17-,21?/m0/s1
InChIKeyZYHFLKFBFVSKRB-VDXVPGQCSA-N
XLogP2.35
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one (CID 154974644) is 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one is C=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)OCC4C4CC4)n3)c2)C[C@@H]1C.
What is the InChIKey of 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
The InChIKey is ZYHFLKFBFVSKRB-VDXVPGQCSA-N. The full InChI is InChI=1S/C25H35N9O3/c1-6-22(35)33-15(2)9-31(10-16(33)3)14-32-11-20(26-13-32)17(4)27-23-28-18(5)29-24(30-23)34-21(19-7-8-19)12-37-25(34)36/h6,11,13,15-17,19,21H,1,7-10,12,14H2,2-5H3,(H,27,28,29,30)/t15-,16+,17-,21?/m0/s1.
What are the key properties of 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one?
4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 509.62 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-[[(1S)-1-[1-[[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]methyl]imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 154974644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).