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

C28H49N5 — CID 66904310

IUPAC4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESCCCCCCCCCN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1
InChIInChI=1S/C28H49N5/c1-2-3-4-5-6-7-13-19-32-22-18-24(23-32)29-28-30-26-17-12-10-11-16-25(26)27(31-28)33-20-14-8-9-15-21-33/h24H,2-23H2,1H3,(H,29,30,31)
InChIKeyPBAFKUXMGABZRU-UHFFFAOYSA-N
MW455.74 g/mol
LogP6.36
Rot. Bonds11

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

4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 66904310) has the molecular formula C28H49N5 and a molecular weight of 455.74 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
PubChem CID66904310
Molecular FormulaC28H49N5
Molecular Weight455.74 g/mol
Exact Mass455.40
IUPAC Name4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESCCCCCCCCCN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1
InChIInChI=1S/C28H49N5/c1-2-3-4-5-6-7-13-19-32-22-18-24(23-32)29-28-30-26-17-12-10-11-16-25(26)27(31-28)33-20-14-8-9-15-21-33/h24H,2-23H2,1H3,(H,29,30,31)
InChIKeyPBAFKUXMGABZRU-UHFFFAOYSA-N
XLogP6.36
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (CID 66904310) is 4-(azepan-1-yl)-N-(1-nonylpyrrolidin-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-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is CCCCCCCCCN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is PBAFKUXMGABZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5/c1-2-3-4-5-6-7-13-19-32-22-18-24(23-32)29-28-30-26-17-12-10-11-16-25(26)27(31-28)33-20-14-8-9-15-21-33/h24H,2-23H2,1H3,(H,29,30,31).
What are the key properties of 4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 455.74 g/mol, XLogP of 6.36, 11 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-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 66904310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).