2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile

C27H25N7O2 — CID 87599711

IUPAC2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C1c3ccc4ccccc4c31)c(=O)n2CC#N
InChIInChI=1S/C27H25N7O2/c1-2-3-14-32-23-24(30-26(32)31-13-6-8-18(29)16-31)33(15-12-28)27(36)34(25(23)35)22-20-11-10-17-7-4-5-9-19(17)21(20)22/h4-5,7,9-11,18,22H,6,8,13-16,29H2,1H3
InChIKeyGCIWHHOXOQLQJE-UHFFFAOYSA-N
MW479.54 g/mol
LogP1.94
Rot. Bonds4

About 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile

2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile (PubChem CID 87599711) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile
PubChem CID87599711
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C1c3ccc4ccccc4c31)c(=O)n2CC#N
InChIInChI=1S/C27H25N7O2/c1-2-3-14-32-23-24(30-26(32)31-13-6-8-18(29)16-31)33(15-12-28)27(36)34(25(23)35)22-20-11-10-17-7-4-5-9-19(17)21(20)22/h4-5,7,9-11,18,22H,6,8,13-16,29H2,1H3
InChIKeyGCIWHHOXOQLQJE-UHFFFAOYSA-N
XLogP1.94
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile?
The IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile (CID 87599711) is 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile.
What is the SMILES notation for 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile?
The canonical SMILES for 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C1c3ccc4ccccc4c31)c(=O)n2CC#N.
What is the InChIKey of 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile?
The InChIKey is GCIWHHOXOQLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-2-3-14-32-23-24(30-26(32)31-13-6-8-18(29)16-31)33(15-12-28)27(36)34(25(23)35)22-20-11-10-17-7-4-5-9-19(17)21(20)22/h4-5,7,9-11,18,22H,6,8,13-16,29H2,1H3.
What are the key properties of 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile?
2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile has a molecular weight of 479.54 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(1H-cyclopropa[a]naphthalen-1-yl)-2,6-dioxopurin-3-yl]acetonitrile is sourced from PubChem (CID 87599711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).