1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol

C23H29N5O — CID 58073666

IUPAC1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol
SMILESCc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H29N5O/c1-17-20(9-7-18-8-10-21(24)25-15-18)22(27-16-26-17)28-13-11-23(29,12-14-28)19-5-3-2-4-6-19/h8,10,15-16,19,29H,2-6,11-14H2,1H3,(H2,24,25)
InChIKeyDIOLEFMMYVTRHD-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.07
Rot. Bonds2

About 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol

1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol (PubChem CID 58073666) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol
PubChem CID58073666
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol
SMILESCc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H29N5O/c1-17-20(9-7-18-8-10-21(24)25-15-18)22(27-16-26-17)28-13-11-23(29,12-14-28)19-5-3-2-4-6-19/h8,10,15-16,19,29H,2-6,11-14H2,1H3,(H2,24,25)
InChIKeyDIOLEFMMYVTRHD-UHFFFAOYSA-N
XLogP3.07
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
The IUPAC name of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol (CID 58073666) is 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
The canonical SMILES for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol is Cc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
The InChIKey is DIOLEFMMYVTRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-17-20(9-7-18-8-10-21(24)25-15-18)22(27-16-26-17)28-13-11-23(29,12-14-28)19-5-3-2-4-6-19/h8,10,15-16,19,29H,2-6,11-14H2,1H3,(H2,24,25).
What are the key properties of 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol?
1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol has a molecular weight of 391.52 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-4-cyclohexylpiperidin-4-ol is sourced from PubChem (CID 58073666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).