[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol

C20H28N4O2 — CID 25460889

IUPAC[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol
SMILESCC(C)Oc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1CO
InChIInChI=1S/C20H28N4O2/c1-15(2)26-19-7-6-16(11-17(19)14-25)12-23-18-5-3-10-24(13-18)20-21-8-4-9-22-20/h4,6-9,11,15,18,23,25H,3,5,10,12-14H2,1-2H3/t18-/m0/s1
InChIKeyNMSRRSZHACJOJI-SFHVURJKSA-N
MW356.47 g/mol
LogP2.51
Rot. Bonds7

About [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol

[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol (PubChem CID 25460889) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol
PubChem CID25460889
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol
SMILESCC(C)Oc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1CO
InChIInChI=1S/C20H28N4O2/c1-15(2)26-19-7-6-16(11-17(19)14-25)12-23-18-5-3-10-24(13-18)20-21-8-4-9-22-20/h4,6-9,11,15,18,23,25H,3,5,10,12-14H2,1-2H3/t18-/m0/s1
InChIKeyNMSRRSZHACJOJI-SFHVURJKSA-N
XLogP2.51
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol?
The IUPAC name of [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol (CID 25460889) is [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol.
What is the SMILES notation for [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol?
The canonical SMILES for [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol is CC(C)Oc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1CO.
What is the InChIKey of [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol?
The InChIKey is NMSRRSZHACJOJI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)26-19-7-6-16(11-17(19)14-25)12-23-18-5-3-10-24(13-18)20-21-8-4-9-22-20/h4,6-9,11,15,18,23,25H,3,5,10,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol?
[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol has a molecular weight of 356.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol is sourced from PubChem (CID 25460889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).