N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine

C25H45N5 — CID 171540048

IUPACN,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine
SMILESCCC(CCN(C)CCCC(C)C)c1cnc(N2C3CCC2CN(C(C)C)C3)nc1
InChIInChI=1S/C25H45N5/c1-7-21(12-14-28(6)13-8-9-19(2)3)22-15-26-25(27-16-22)30-23-10-11-24(30)18-29(17-23)20(4)5/h15-16,19-21,23-24H,7-14,17-18H2,1-6H3
InChIKeyLFXRJGBUUPQLCY-UHFFFAOYSA-N
MW415.67 g/mol
LogP4.79
Rot. Bonds11

About N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine

N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine (PubChem CID 171540048) has the molecular formula C25H45N5 and a molecular weight of 415.67 g/mol. Its IUPAC name is N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine.

Molecular Properties

Compound NameN,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine
PubChem CID171540048
Molecular FormulaC25H45N5
Molecular Weight415.67 g/mol
Exact Mass415.37
IUPAC NameN,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine
SMILESCCC(CCN(C)CCCC(C)C)c1cnc(N2C3CCC2CN(C(C)C)C3)nc1
InChIInChI=1S/C25H45N5/c1-7-21(12-14-28(6)13-8-9-19(2)3)22-15-26-25(27-16-22)30-23-10-11-24(30)18-29(17-23)20(4)5/h15-16,19-21,23-24H,7-14,17-18H2,1-6H3
InChIKeyLFXRJGBUUPQLCY-UHFFFAOYSA-N
XLogP4.79
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine?
The IUPAC name of N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine (CID 171540048) is N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine.
What is the SMILES notation for N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine?
The canonical SMILES for N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine is CCC(CCN(C)CCCC(C)C)c1cnc(N2C3CCC2CN(C(C)C)C3)nc1.
What is the InChIKey of N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine?
The InChIKey is LFXRJGBUUPQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5/c1-7-21(12-14-28(6)13-8-9-19(2)3)22-15-26-25(27-16-22)30-23-10-11-24(30)18-29(17-23)20(4)5/h15-16,19-21,23-24H,7-14,17-18H2,1-6H3.
What are the key properties of N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine?
N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine has a molecular weight of 415.67 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pentyl]pentan-1-amine is sourced from PubChem (CID 171540048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).