1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol

C22H25FN4O2 — CID 171359658

IUPAC1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol
SMILESOC1CCN(c2ccnc(NCC[C@H](c3ccc(F)cc3)c3ccco3)n2)CC1
InChIInChI=1S/C22H25FN4O2/c23-17-5-3-16(4-6-17)19(20-2-1-15-29-20)7-11-24-22-25-12-8-21(26-22)27-13-9-18(28)10-14-27/h1-6,8,12,15,18-19,28H,7,9-11,13-14H2,(H,24,25,26)/t19-/m1/s1
InChIKeyYTASABDCZLMMGO-LJQANCHMSA-N
MW396.47 g/mol
LogP3.80
Rot. Bonds7

About 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol

1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 171359658) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol
PubChem CID171359658
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol
SMILESOC1CCN(c2ccnc(NCC[C@H](c3ccc(F)cc3)c3ccco3)n2)CC1
InChIInChI=1S/C22H25FN4O2/c23-17-5-3-16(4-6-17)19(20-2-1-15-29-20)7-11-24-22-25-12-8-21(26-22)27-13-9-18(28)10-14-27/h1-6,8,12,15,18-19,28H,7,9-11,13-14H2,(H,24,25,26)/t19-/m1/s1
InChIKeyYTASABDCZLMMGO-LJQANCHMSA-N
XLogP3.80
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol (CID 171359658) is 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol is OC1CCN(c2ccnc(NCC[C@H](c3ccc(F)cc3)c3ccco3)n2)CC1.
What is the InChIKey of 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is YTASABDCZLMMGO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-17-5-3-16(4-6-17)19(20-2-1-15-29-20)7-11-24-22-25-12-8-21(26-22)27-13-9-18(28)10-14-27/h1-6,8,12,15,18-19,28H,7,9-11,13-14H2,(H,24,25,26)/t19-/m1/s1.
What are the key properties of 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol?
1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 396.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 171359658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).