(5S)-5-cyclopropyl-1-[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]imidazolidin-2-one

C25H36N10O2 — CID 154591543

IUPAC(5S)-5-cyclopropyl-1-[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]imidazolidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)NC[C@@H]4C4CC4)n3)c2)C[C@@H]1C
InChIInChI=1S/C25H36N10O2/c1-6-22(36)34-15(2)10-32(11-16(34)3)14-33-12-20(27-13-33)17(4)28-23-29-18(5)30-24(31-23)35-21(19-7-8-19)9-26-25(35)37/h6,12-13,15-17,19,21H,1,7-11,14H2,2-5H3,(H,26,37)(H,28,29,30,31)/t15-,16+,17-,21+/m0/s1
InChIKeyUVFANXPGKAOCJP-GRXQJBFDSA-N
MW508.63 g/mol
LogP1.92
Rot. Bonds8

About (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one

(5S)-5-cyclopropyl-1-[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]imidazolidin-2-one (PubChem CID 154591543) has the molecular formula C25H36N10O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-1-[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]imidazolidin-2-one
PubChem CID154591543
Molecular FormulaC25H36N10O2
Molecular Weight508.63 g/mol
Exact Mass508.30
IUPAC Name(5S)-5-cyclopropyl-1-[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]imidazolidin-2-one
SMILESC=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)NC[C@@H]4C4CC4)n3)c2)C[C@@H]1C
InChIInChI=1S/C25H36N10O2/c1-6-22(36)34-15(2)10-32(11-16(34)3)14-33-12-20(27-13-33)17(4)28-23-29-18(5)30-24(31-23)35-21(19-7-8-19)9-26-25(35)37/h6,12-13,15-17,19,21H,1,7-11,14H2,2-5H3,(H,26,37)(H,28,29,30,31)/t15-,16+,17-,21+/m0/s1
InChIKeyUVFANXPGKAOCJP-GRXQJBFDSA-N
XLogP1.92
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one?
The IUPAC name of (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one (CID 154591543) is (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one.
What is the SMILES notation for (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one?
The canonical SMILES for (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one is C=CC(=O)N1[C@H](C)CN(Cn2cnc([C@H](C)Nc3nc(C)nc(N4C(=O)NC[C@@H]4C4CC4)n3)c2)C[C@@H]1C.
What is the InChIKey of (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one?
The InChIKey is UVFANXPGKAOCJP-GRXQJBFDSA-N. The full InChI is InChI=1S/C25H36N10O2/c1-6-22(36)34-15(2)10-32(11-16(34)3)14-33-12-20(27-13-33)17(4)28-23-29-18(5)30-24(31-23)35-21(19-7-8-19)9-26-25(35)37/h6,12-13,15-17,19,21H,1,7-11,14H2,2-5H3,(H,26,37)(H,28,29,30,31)/t15-,16+,17-,21+/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one?
(5S)-5-cyclopropyl-1-[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]imidazolidin-2-one has a molecular weight of 508.63 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-1-[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]imidazolidin-2-one is sourced from PubChem (CID 154591543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).