(3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol

C18H23N5O2 — CID 74236984

IUPAC(3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@H]1COC[C@@H]1N1CCCN(c2nccc(-c3ccccn3)n2)CC1
InChIInChI=1S/C18H23N5O2/c24-17-13-25-12-16(17)22-8-3-9-23(11-10-22)18-20-7-5-15(21-18)14-4-1-2-6-19-14/h1-2,4-7,16-17,24H,3,8-13H2/t16-,17-/m0/s1
InChIKeyFAUYGZCPHZIXQZ-IRXDYDNUSA-N
MW341.41 g/mol
LogP0.81
Rot. Bonds3

About (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol

(3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 74236984) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID74236984
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name(3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@H]1COC[C@@H]1N1CCCN(c2nccc(-c3ccccn3)n2)CC1
InChIInChI=1S/C18H23N5O2/c24-17-13-25-12-16(17)22-8-3-9-23(11-10-22)18-20-7-5-15(21-18)14-4-1-2-6-19-14/h1-2,4-7,16-17,24H,3,8-13H2/t16-,17-/m0/s1
InChIKeyFAUYGZCPHZIXQZ-IRXDYDNUSA-N
XLogP0.81
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol with MolForge

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Related Compounds

4-[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]oxolan-3-ol
CID 163352629
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(4-pyridin-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
CID 74240047
2-[4-(4-pyridin-2-ylpyrimidin-2-yl)piperazin-1-yl]-1,3,4-thiadiazole
CID 163351978
pyridin-2-yl-[1-(4-pyridin-2-ylpyrimidin-2-yl)piperidin-4-yl]methanol
CID 72918650
[1-(4-pyridin-2-ylpyrimidin-2-yl)piperidin-3-yl]methanamine
CID 103278821
2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-4-pyridin-2-ylpyrimidine
CID 72890172
4,5-dimethyl-6-[4-(4-pyridin-2-ylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 163352081
2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 75444809
(3R,4S)-4-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]oxolan-3-ol
CID 70745702
(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol
CID 128582973
4-pyridin-2-yl-2-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
CID 97456778
3-propan-2-yl-5-[1-(4-pyridin-2-ylpyrimidin-2-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 74243204

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol (CID 74236984) is (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol is O[C@H]1COC[C@@H]1N1CCCN(c2nccc(-c3ccccn3)n2)CC1.
What is the InChIKey of (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is FAUYGZCPHZIXQZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17-13-25-12-16(17)22-8-3-9-23(11-10-22)18-20-7-5-15(21-18)14-4-1-2-6-19-14/h1-2,4-7,16-17,24H,3,8-13H2/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol?
(3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 341.41 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(4-pyridin-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 74236984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).