6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine

C27H35FN6 — CID 135273837

IUPAC6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine
SMILES[H]/N=C/c1cc(C)c(C2CCN(CCC=C)CC2F)cc1Nc1cc(NC2C=CCC2)nc(C)n1
InChIInChI=1S/C27H35FN6/c1-4-5-11-34-12-10-22(24(28)17-34)23-14-25(20(16-29)13-18(23)2)33-27-15-26(30-19(3)31-27)32-21-8-6-7-9-21/h4,6,8,13-16,21-22,24,29H,1,5,7,9-12,17H2,2-3H3,(H2,30,31,32,33)/b29-16+
InChIKeyFMMAZLZCBRHYBF-MUFRIFMGSA-N
MW462.62 g/mol
LogP5.67
Rot. Bonds9

About 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine

6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine (PubChem CID 135273837) has the molecular formula C27H35FN6 and a molecular weight of 462.62 g/mol. Its IUPAC name is 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine
PubChem CID135273837
Molecular FormulaC27H35FN6
Molecular Weight462.62 g/mol
Exact Mass462.29
IUPAC Name6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine
SMILES[H]/N=C/c1cc(C)c(C2CCN(CCC=C)CC2F)cc1Nc1cc(NC2C=CCC2)nc(C)n1
InChIInChI=1S/C27H35FN6/c1-4-5-11-34-12-10-22(24(28)17-34)23-14-25(20(16-29)13-18(23)2)33-27-15-26(30-19(3)31-27)32-21-8-6-7-9-21/h4,6,8,13-16,21-22,24,29H,1,5,7,9-12,17H2,2-3H3,(H2,30,31,32,33)/b29-16+
InChIKeyFMMAZLZCBRHYBF-MUFRIFMGSA-N
XLogP5.67
TPSA76.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine (CID 135273837) is 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine is [H]/N=C/c1cc(C)c(C2CCN(CCC=C)CC2F)cc1Nc1cc(NC2C=CCC2)nc(C)n1.
What is the InChIKey of 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine?
The InChIKey is FMMAZLZCBRHYBF-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H35FN6/c1-4-5-11-34-12-10-22(24(28)17-34)23-14-25(20(16-29)13-18(23)2)33-27-15-26(30-19(3)31-27)32-21-8-6-7-9-21/h4,6,8,13-16,21-22,24,29H,1,5,7,9-12,17H2,2-3H3,(H2,30,31,32,33)/b29-16+.
What are the key properties of 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine?
6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine has a molecular weight of 462.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-(1-but-3-enyl-3-fluoropiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-4-N-cyclopent-2-en-1-yl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 135273837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).