4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

C25H43N5 — CID 66902638

IUPAC4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESCCC(CC)CN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1
InChIInChI=1S/C25H43N5/c1-3-20(4-2)18-29-17-14-21(19-29)26-25-27-23-13-9-7-8-12-22(23)24(28-25)30-15-10-5-6-11-16-30/h20-21H,3-19H2,1-2H3,(H,26,27,28)
InChIKeyZXBUCYIQLOFZSX-UHFFFAOYSA-N
MW413.65 g/mol
LogP5.05
Rot. Bonds7

About 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 66902638) has the molecular formula C25H43N5 and a molecular weight of 413.65 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
PubChem CID66902638
Molecular FormulaC25H43N5
Molecular Weight413.65 g/mol
Exact Mass413.35
IUPAC Name4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESCCC(CC)CN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1
InChIInChI=1S/C25H43N5/c1-3-20(4-2)18-29-17-14-21(19-29)26-25-27-23-13-9-7-8-12-22(23)24(28-25)30-15-10-5-6-11-16-30/h20-21H,3-19H2,1-2H3,(H,26,27,28)
InChIKeyZXBUCYIQLOFZSX-UHFFFAOYSA-N
XLogP5.05
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (CID 66902638) is 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is CCC(CC)CN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is ZXBUCYIQLOFZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5/c1-3-20(4-2)18-29-17-14-21(19-29)26-25-27-23-13-9-7-8-12-22(23)24(28-25)30-15-10-5-6-11-16-30/h20-21H,3-19H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 413.65 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 66902638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).