2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

C24H24N6 — CID 169316758

IUPAC2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESC=C/C=C\C(=C)c1c[nH]c2nc(N3CCC(N)(c4ccccc4)CC3)nc(C#N)c12
InChIInChI=1S/C24H24N6/c1-3-4-8-17(2)19-16-27-22-21(19)20(15-25)28-23(29-22)30-13-11-24(26,12-14-30)18-9-6-5-7-10-18/h3-10,16H,1-2,11-14,26H2,(H,27,28,29)/b8-4-
InChIKeyASNJGVAVGZWASX-YWEYNIOJSA-N
MW396.50 g/mol
LogP4.04
Rot. Bonds5

About 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 169316758) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
PubChem CID169316758
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESC=C/C=C\C(=C)c1c[nH]c2nc(N3CCC(N)(c4ccccc4)CC3)nc(C#N)c12
InChIInChI=1S/C24H24N6/c1-3-4-8-17(2)19-16-27-22-21(19)20(15-25)28-23(29-22)30-13-11-24(26,12-14-30)18-9-6-5-7-10-18/h3-10,16H,1-2,11-14,26H2,(H,27,28,29)/b8-4-
InChIKeyASNJGVAVGZWASX-YWEYNIOJSA-N
XLogP4.04
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 169316758) is 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is C=C/C=C\C(=C)c1c[nH]c2nc(N3CCC(N)(c4ccccc4)CC3)nc(C#N)c12.
What is the InChIKey of 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The InChIKey is ASNJGVAVGZWASX-YWEYNIOJSA-N. The full InChI is InChI=1S/C24H24N6/c1-3-4-8-17(2)19-16-27-22-21(19)20(15-25)28-23(29-22)30-13-11-24(26,12-14-30)18-9-6-5-7-10-18/h3-10,16H,1-2,11-14,26H2,(H,27,28,29)/b8-4-.
What are the key properties of 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 396.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-phenylpiperidin-1-yl)-5-[(3Z)-hexa-1,3,5-trien-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 169316758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).