[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

C21H28FN5O2 — CID 133348274

IUPAC[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCOc1ccc(N2CCN(c3cc(N4CCCC(CO)C4)ncn3)CC2)cc1F
InChIInChI=1S/C21H28FN5O2/c1-29-19-5-4-17(11-18(19)22)25-7-9-26(10-8-25)20-12-21(24-15-23-20)27-6-2-3-16(13-27)14-28/h4-5,11-12,15-16,28H,2-3,6-10,13-14H2,1H3
InChIKeyACWVUASWPIIGQR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.16
Rot. Bonds5

About [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 133348274) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID133348274
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCOc1ccc(N2CCN(c3cc(N4CCCC(CO)C4)ncn3)CC2)cc1F
InChIInChI=1S/C21H28FN5O2/c1-29-19-5-4-17(11-18(19)22)25-7-9-26(10-8-25)20-12-21(24-15-23-20)27-6-2-3-16(13-27)14-28/h4-5,11-12,15-16,28H,2-3,6-10,13-14H2,1H3
InChIKeyACWVUASWPIIGQR-UHFFFAOYSA-N
XLogP2.16
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-[6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133299161
[1-[6-[4-(3,4-dimethylphenoxy)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133297387
1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 120963862
[1-[6-[4-(2,6-dimethylphenoxy)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133297380
[1-[6-[2-(2-fluorophenoxy)ethyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 167944213
[1-[6-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133300724
[1-[6-[3-(azepan-1-yl)piperidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133454449
[1-[6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133465663
[1-[6-(diethylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 66570083
[(3R)-1-[6-(diethylamino)pyrimidin-4-yl]piperidin-3-yl]methanol
CID 86331729
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-3-yl]methanol
CID 107258846
[1-[6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133431078

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 133348274) is [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is COc1ccc(N2CCN(c3cc(N4CCCC(CO)C4)ncn3)CC2)cc1F.
What is the InChIKey of [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is ACWVUASWPIIGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-29-19-5-4-17(11-18(19)22)25-7-9-26(10-8-25)20-12-21(24-15-23-20)27-6-2-3-16(13-27)14-28/h4-5,11-12,15-16,28H,2-3,6-10,13-14H2,1H3.
What are the key properties of [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 401.49 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 133348274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).