4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol

C22H37N5O — CID 155739825

IUPAC4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol
SMILESCC(C)N1CC2CCC(C1)N2c1ncc(C2CCN(CCCCO)CC2)cn1
InChIInChI=1S/C22H37N5O/c1-17(2)26-15-20-5-6-21(16-26)27(20)22-23-13-19(14-24-22)18-7-10-25(11-8-18)9-3-4-12-28/h13-14,17-18,20-21,28H,3-12,15-16H2,1-2H3
InChIKeyNDCLPRVMMYLUTF-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.49
Rot. Bonds7

About 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol

4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol (PubChem CID 155739825) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol
PubChem CID155739825
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol
SMILESCC(C)N1CC2CCC(C1)N2c1ncc(C2CCN(CCCCO)CC2)cn1
InChIInChI=1S/C22H37N5O/c1-17(2)26-15-20-5-6-21(16-26)27(20)22-23-13-19(14-24-22)18-7-10-25(11-8-18)9-3-4-12-28/h13-14,17-18,20-21,28H,3-12,15-16H2,1-2H3
InChIKeyNDCLPRVMMYLUTF-UHFFFAOYSA-N
XLogP2.49
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol?
The IUPAC name of 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol (CID 155739825) is 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol?
The canonical SMILES for 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol is CC(C)N1CC2CCC(C1)N2c1ncc(C2CCN(CCCCO)CC2)cn1.
What is the InChIKey of 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol?
The InChIKey is NDCLPRVMMYLUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-17(2)26-15-20-5-6-21(16-26)27(20)22-23-13-19(14-24-22)18-7-10-25(11-8-18)9-3-4-12-28/h13-14,17-18,20-21,28H,3-12,15-16H2,1-2H3.
What are the key properties of 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol?
4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol has a molecular weight of 387.57 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol is sourced from PubChem (CID 155739825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).