N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C32H37N7 — CID 10506135

IUPACN,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1cnn2CC=C
InChIInChI=1S/C32H37N7/c1-3-17-33-30-29-22-35-39(18-4-2)31(29)37-32(36-30)38-19-15-25(16-20-38)34-21-28-26-11-7-5-9-23(26)13-14-24-10-6-8-12-27(24)28/h3-12,22,25,28,34H,1-2,13-21H2,(H,33,36,37)
InChIKeyYAXXKLQEHSZBIZ-UHFFFAOYSA-N
MW519.70 g/mol
LogP5.10
Rot. Bonds9

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

N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 10506135) has the molecular formula C32H37N7 and a molecular weight of 519.70 g/mol. Its IUPAC name is N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID10506135
Molecular FormulaC32H37N7
Molecular Weight519.70 g/mol
Exact Mass519.31
IUPAC NameN,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1cnn2CC=C
InChIInChI=1S/C32H37N7/c1-3-17-33-30-29-22-35-39(18-4-2)31(29)37-32(36-30)38-19-15-25(16-20-38)34-21-28-26-11-7-5-9-23(26)13-14-24-10-6-8-12-27(24)28/h3-12,22,25,28,34H,1-2,13-21H2,(H,33,36,37)
InChIKeyYAXXKLQEHSZBIZ-UHFFFAOYSA-N
XLogP5.10
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 10506135) is N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine is C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1cnn2CC=C.
What is the InChIKey of N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YAXXKLQEHSZBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7/c1-3-17-33-30-29-22-35-39(18-4-2)31(29)37-32(36-30)38-19-15-25(16-20-38)34-21-28-26-11-7-5-9-23(26)13-14-24-10-6-8-12-27(24)28/h3-12,22,25,28,34H,1-2,13-21H2,(H,33,36,37).
What are the key properties of N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 519.70 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(prop-2-enyl)-6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).