4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

C27H47N5 — CID 66903000

IUPAC4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
SMILESCCCCCCCCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCC3)C1
InChIInChI=1S/C27H47N5/c1-2-3-4-5-6-7-10-18-31-19-14-15-23(22-31)28-27-29-25-17-13-16-24(25)26(30-27)32-20-11-8-9-12-21-32/h23H,2-22H2,1H3,(H,28,29,30)
InChIKeyAYMZLKQHFKVAPM-UHFFFAOYSA-N
MW441.71 g/mol
LogP5.97
Rot. Bonds11

About 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 66903000) has the molecular formula C27H47N5 and a molecular weight of 441.71 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
PubChem CID66903000
Molecular FormulaC27H47N5
Molecular Weight441.71 g/mol
Exact Mass441.38
IUPAC Name4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
SMILESCCCCCCCCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCC3)C1
InChIInChI=1S/C27H47N5/c1-2-3-4-5-6-7-10-18-31-19-14-15-23(22-31)28-27-29-25-17-13-16-24(25)26(30-27)32-20-11-8-9-12-21-32/h23H,2-22H2,1H3,(H,28,29,30)
InChIKeyAYMZLKQHFKVAPM-UHFFFAOYSA-N
XLogP5.97
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 55.97
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-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 66903000) is 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is CCCCCCCCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCC3)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
The InChIKey is AYMZLKQHFKVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5/c1-2-3-4-5-6-7-10-18-31-19-14-15-23(22-31)28-27-29-25-17-13-16-24(25)26(30-27)32-20-11-8-9-12-21-32/h23H,2-22H2,1H3,(H,28,29,30).
What are the key properties of 4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 441.71 g/mol, XLogP of 5.97, 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-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 66903000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).