N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine

C31H35N7 — CID 10505733

IUPACN,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
SMILESC=CCNc1nc(N2CCC(NC3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35N7/c1-3-17-32-29-28-30(38(18-4-2)21-33-28)36-31(35-29)37-19-15-24(16-20-37)34-27-25-11-7-5-9-22(25)13-14-23-10-6-8-12-26(23)27/h3-12,21,24,27,34H,1-2,13-20H2,(H,32,35,36)
InChIKeyKJGFRBWLVUNCGA-UHFFFAOYSA-N
MW505.67 g/mol
LogP5.06
Rot. Bonds8

About N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine

N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine (PubChem CID 10505733) has the molecular formula C31H35N7 and a molecular weight of 505.67 g/mol. Its IUPAC name is N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine.

Molecular Properties

Compound NameN,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
PubChem CID10505733
Molecular FormulaC31H35N7
Molecular Weight505.67 g/mol
Exact Mass505.30
IUPAC NameN,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine
SMILESC=CCNc1nc(N2CCC(NC3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35N7/c1-3-17-32-29-28-30(38(18-4-2)21-33-28)36-31(35-29)37-19-15-24(16-20-37)34-27-25-11-7-5-9-22(25)13-14-23-10-6-8-12-26(23)27/h3-12,21,24,27,34H,1-2,13-20H2,(H,32,35,36)
InChIKeyKJGFRBWLVUNCGA-UHFFFAOYSA-N
XLogP5.06
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine?
The IUPAC name of N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine (CID 10505733) is N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine.
What is the SMILES notation for N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine?
The canonical SMILES for N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine is C=CCNc1nc(N2CCC(NC3c4ccccc4CCc4ccccc43)CC2)nc2c1ncn2CC=C.
What is the InChIKey of N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine?
The InChIKey is KJGFRBWLVUNCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7/c1-3-17-32-29-28-30(38(18-4-2)21-33-28)36-31(35-29)37-19-15-24(16-20-37)34-27-25-11-7-5-9-22(25)13-14-23-10-6-8-12-26(23)27/h3-12,21,24,27,34H,1-2,13-20H2,(H,32,35,36).
What are the key properties of N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine?
N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine has a molecular weight of 505.67 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)piperidin-1-yl]purin-6-amine is sourced from PubChem (CID 10505733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).