1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone

C28H32N8O2 — CID 58199779

IUPAC1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
SMILESC[C@H]1CN[C@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C28H32N8O2/c1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20/h2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3/t19-,25-/m0/s1
InChIKeyANOIHOJBJXEANR-DFBJGRDBSA-N
MW512.62 g/mol
LogP4.31
Rot. Bonds10

About 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone

1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone (PubChem CID 58199779) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
PubChem CID58199779
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
SMILESC[C@H]1CN[C@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C28H32N8O2/c1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20/h2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3/t19-,25-/m0/s1
InChIKeyANOIHOJBJXEANR-DFBJGRDBSA-N
XLogP4.31
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 58985209
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186121
3-(2-methylpyrimidin-4-yl)-5-[2-[(2R)-piperidin-2-yl]ethyl]phenol
CID 95402818
4-[2-[[5-(4-Fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]ethyl]phenol
CID 23000377
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623
4-[3-[4-[3-[[Ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199630
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199640

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
The IUPAC name of 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone (CID 58199779) is 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone is C[C@H]1CN[C@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
The InChIKey is ANOIHOJBJXEANR-DFBJGRDBSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20/h2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3/t19-,25-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone has a molecular weight of 512.62 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone is sourced from PubChem (CID 58199779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).