N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine

C36H55N5 — CID 139420184

IUPACN-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine
SMILESC=C1C=C(NC2CCC(CC(=C\N(C)C/C=C/CCC)/C=C(\C=C(C)C)N3CCCCC3)CC2)N=C2C=C(C)CN12
InChIInChI=1S/C36H55N5/c1-7-8-9-11-18-39(6)27-32(25-34(21-28(2)3)40-19-12-10-13-20-40)24-31-14-16-33(17-15-31)37-35-23-30(5)41-26-29(4)22-36(41)38-35/h9,11,21-23,25,27,31,33,37H,5,7-8,10,12-20,24,26H2,1-4,6H3/b11-9+,32-27+,34-25+
InChIKeyVFYVDGHZFAAEDN-BEWDQOSOSA-N
MW557.87 g/mol
LogP8.06
Rot. Bonds12

About N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine

N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine (PubChem CID 139420184) has the molecular formula C36H55N5 and a molecular weight of 557.87 g/mol. Its IUPAC name is N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine
PubChem CID139420184
Molecular FormulaC36H55N5
Molecular Weight557.87 g/mol
Exact Mass557.45
IUPAC NameN-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine
SMILESC=C1C=C(NC2CCC(CC(=C\N(C)C/C=C/CCC)/C=C(\C=C(C)C)N3CCCCC3)CC2)N=C2C=C(C)CN12
InChIInChI=1S/C36H55N5/c1-7-8-9-11-18-39(6)27-32(25-34(21-28(2)3)40-19-12-10-13-20-40)24-31-14-16-33(17-15-31)37-35-23-30(5)41-26-29(4)22-36(41)38-35/h9,11,21-23,25,27,31,33,37H,5,7-8,10,12-20,24,26H2,1-4,6H3/b11-9+,32-27+,34-25+
InChIKeyVFYVDGHZFAAEDN-BEWDQOSOSA-N
XLogP8.06
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine?
The IUPAC name of N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine (CID 139420184) is N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine?
The canonical SMILES for N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine is C=C1C=C(NC2CCC(CC(=C\N(C)C/C=C/CCC)/C=C(\C=C(C)C)N3CCCCC3)CC2)N=C2C=C(C)CN12.
What is the InChIKey of N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine?
The InChIKey is VFYVDGHZFAAEDN-BEWDQOSOSA-N. The full InChI is InChI=1S/C36H55N5/c1-7-8-9-11-18-39(6)27-32(25-34(21-28(2)3)40-19-12-10-13-20-40)24-31-14-16-33(17-15-31)37-35-23-30(5)41-26-29(4)22-36(41)38-35/h9,11,21-23,25,27,31,33,37H,5,7-8,10,12-20,24,26H2,1-4,6H3/b11-9+,32-27+,34-25+.
What are the key properties of N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine?
N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine has a molecular weight of 557.87 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E,3E)-2-[[[(E)-hex-2-enyl]-methylamino]methylidene]-6-methyl-4-piperidin-1-ylhepta-3,5-dienyl]cyclohexyl]-7-methyl-4-methylidene-6H-pyrrolo[1,2-a]pyrimidin-2-amine is sourced from PubChem (CID 139420184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).