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

C33H38N6 — CID 10697258

IUPACN,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1ccn2CC=C
InChIInChI=1S/C33H38N6/c1-3-18-34-31-29-17-22-38(19-4-2)32(29)37-33(36-31)39-20-15-26(16-21-39)35-23-30-27-11-7-5-9-24(27)13-14-25-10-6-8-12-28(25)30/h3-12,17,22,26,30,35H,1-2,13-16,18-21,23H2,(H,34,36,37)
InChIKeyCJLPRNJUYPOWJT-UHFFFAOYSA-N
MW518.71 g/mol
LogP5.70
Rot. Bonds9

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

N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10697258) has the molecular formula C33H38N6 and a molecular weight of 518.71 g/mol. Its IUPAC name is N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10697258
Molecular FormulaC33H38N6
Molecular Weight518.71 g/mol
Exact Mass518.32
IUPAC NameN,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1ccn2CC=C
InChIInChI=1S/C33H38N6/c1-3-18-34-31-29-17-22-38(19-4-2)32(29)37-33(36-31)39-20-15-26(16-21-39)35-23-30-27-11-7-5-9-24(27)13-14-25-10-6-8-12-28(25)30/h3-12,17,22,26,30,35H,1-2,13-16,18-21,23H2,(H,34,36,37)
InChIKeyCJLPRNJUYPOWJT-UHFFFAOYSA-N
XLogP5.70
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 10697258) is N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine is C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4ccccc43)CC2)nc2c1ccn2CC=C.
What is the InChIKey of N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CJLPRNJUYPOWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6/c1-3-18-34-31-29-17-22-38(19-4-2)32(29)37-33(36-31)39-20-15-26(16-21-39)35-23-30-27-11-7-5-9-24(27)13-14-25-10-6-8-12-28(25)30/h3-12,17,22,26,30,35H,1-2,13-16,18-21,23H2,(H,34,36,37).
What are the key properties of N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 518.71 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-bis(prop-2-enyl)-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10697258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).