4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C76H84F2N14O2 — CID 161123415

IUPAC4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESN#CC1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CCN1.[2H]C([2H])(CCc1nccc(-c2cccc(CN3C[C@H](C)NC[C@@H]3C)c2)n1)c1ccc(O)cc1.[C-]#[N+]C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C26H32N4O.C25H25F2N5.C25H27N5O/c1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;26-21-12-18(13-22(27)14-21)3-2-6-25-30-8-7-24(31-25)20-5-1-4-19(11-20)16-32-10-9-29-23(15-28)17-32;1-26-25-17-27-14-15-30(25)18-20-5-2-6-21(16-20)23-12-13-28-24(29-23)7-3-4-19-8-10-22(31)11-9-19/h3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;1,4-5,7-8,11-14,23,29H,2-3,6,9-10,16-17H2;2,5-6,8-13,16,25,27,31H,3-4,7,14-15,17-18H2/t19-,20-;;/m0../s1/i5D2;;
InChIKeyULFZCYBHBPQFIR-QZFIANFQSA-N
MW1265.61 g/mol
LogP11.78
Rot. Bonds21

About 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol

4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 161123415) has the molecular formula C76H84F2N14O2 and a molecular weight of 1265.61 g/mol. Its IUPAC name is 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID161123415
Molecular FormulaC76H84F2N14O2
Molecular Weight1265.61 g/mol
Exact Mass1264.70
IUPAC Name4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESN#CC1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CCN1.[2H]C([2H])(CCc1nccc(-c2cccc(CN3C[C@H](C)NC[C@@H]3C)c2)n1)c1ccc(O)cc1.[C-]#[N+]C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C26H32N4O.C25H25F2N5.C25H27N5O/c1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;26-21-12-18(13-22(27)14-21)3-2-6-25-30-8-7-24(31-25)20-5-1-4-19(11-20)16-32-10-9-29-23(15-28)17-32;1-26-25-17-27-14-15-30(25)18-20-5-2-6-21(16-20)23-12-13-28-24(29-23)7-3-4-19-8-10-22(31)11-9-19/h3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;1,4-5,7-8,11-14,23,29H,2-3,6,9-10,16-17H2;2,5-6,8-13,16,25,27,31H,3-4,7,14-15,17-18H2/t19-,20-;;/m0../s1/i5D2;;
InChIKeyULFZCYBHBPQFIR-QZFIANFQSA-N
XLogP11.78
TPSA191.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.61
LogP ≤ 511.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 161123415) is 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol is N#CC1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CCN1.[2H]C([2H])(CCc1nccc(-c2cccc(CN3C[C@H](C)NC[C@@H]3C)c2)n1)c1ccc(O)cc1.[C-]#[N+]C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is ULFZCYBHBPQFIR-QZFIANFQSA-N. The full InChI is InChI=1S/C26H32N4O.C25H25F2N5.C25H27N5O/c1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21;26-21-12-18(13-22(27)14-21)3-2-6-25-30-8-7-24(31-25)20-5-1-4-19(11-20)16-32-10-9-29-23(15-28)17-32;1-26-25-17-27-14-15-30(25)18-20-5-2-6-21(16-20)23-12-13-28-24(29-23)7-3-4-19-8-10-22(31)11-9-19/h3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3;1,4-5,7-8,11-14,23,29H,2-3,6,9-10,16-17H2;2,5-6,8-13,16,25,27,31H,3-4,7,14-15,17-18H2/t19-,20-;;/m0../s1/i5D2;;.
What are the key properties of 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1265.61 g/mol, XLogP of 11.78, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-dideuterio-3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carbonitrile;4-[3-[4-[3-[(2-isocyanopiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 161123415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).