[4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol

C21H35N5O — CID 167960016

IUPAC[4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol
SMILESCC(C)c1nc(N2CCN(C)C(CO)C2)cc(N2C[C@@H]3CC(C)(C)[C@@H]3C2)n1
InChIInChI=1S/C21H35N5O/c1-14(2)20-22-18(25-7-6-24(5)16(11-25)13-27)8-19(23-20)26-10-15-9-21(3,4)17(15)12-26/h8,14-17,27H,6-7,9-13H2,1-5H3/t15-,16?,17+/m0/s1
InChIKeyAVNDDUOYSMVANI-RPCGPGEBSA-N
MW373.55 g/mol
LogP2.19
Rot. Bonds4

About [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol

[4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol (PubChem CID 167960016) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol
PubChem CID167960016
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name[4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol
SMILESCC(C)c1nc(N2CCN(C)C(CO)C2)cc(N2C[C@@H]3CC(C)(C)[C@@H]3C2)n1
InChIInChI=1S/C21H35N5O/c1-14(2)20-22-18(25-7-6-24(5)16(11-25)13-27)8-19(23-20)26-10-15-9-21(3,4)17(15)12-26/h8,14-17,27H,6-7,9-13H2,1-5H3/t15-,16?,17+/m0/s1
InChIKeyAVNDDUOYSMVANI-RPCGPGEBSA-N
XLogP2.19
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol?
The IUPAC name of [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol (CID 167960016) is [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol.
What is the SMILES notation for [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol?
The canonical SMILES for [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol is CC(C)c1nc(N2CCN(C)C(CO)C2)cc(N2C[C@@H]3CC(C)(C)[C@@H]3C2)n1.
What is the InChIKey of [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol?
The InChIKey is AVNDDUOYSMVANI-RPCGPGEBSA-N. The full InChI is InChI=1S/C21H35N5O/c1-14(2)20-22-18(25-7-6-24(5)16(11-25)13-27)8-19(23-20)26-10-15-9-21(3,4)17(15)12-26/h8,14-17,27H,6-7,9-13H2,1-5H3/t15-,16?,17+/m0/s1.
What are the key properties of [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol?
[4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol has a molecular weight of 373.55 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]-2-propan-2-ylpyrimidin-4-yl]-1-methylpiperazin-2-yl]methanol is sourced from PubChem (CID 167960016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).