(E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide

C27H35N3O — CID 59031549

IUPAC(E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NC3CCCC3)nc2)c(C)c1C)C(=O)NC1CC1
InChIInChI=1S/C27H35N3O/c1-16(27(31)30-23-11-12-23)14-24-17(2)19(4)26(20(5)18(24)3)21-10-13-25(28-15-21)29-22-8-6-7-9-22/h10,13-15,22-23H,6-9,11-12H2,1-5H3,(H,28,29)(H,30,31)/b16-14+
InChIKeyRSVVEJGCBGRLRX-JQIJEIRASA-N
MW417.60 g/mol
LogP6.02
Rot. Bonds6

About (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide

(E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide (PubChem CID 59031549) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide
PubChem CID59031549
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name(E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide
SMILESC/C(=C\c1c(C)c(C)c(-c2ccc(NC3CCCC3)nc2)c(C)c1C)C(=O)NC1CC1
InChIInChI=1S/C27H35N3O/c1-16(27(31)30-23-11-12-23)14-24-17(2)19(4)26(20(5)18(24)3)21-10-13-25(28-15-21)29-22-8-6-7-9-22/h10,13-15,22-23H,6-9,11-12H2,1-5H3,(H,28,29)(H,30,31)/b16-14+
InChIKeyRSVVEJGCBGRLRX-JQIJEIRASA-N
XLogP6.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide (CID 59031549) is (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide is C/C(=C\c1c(C)c(C)c(-c2ccc(NC3CCCC3)nc2)c(C)c1C)C(=O)NC1CC1.
What is the InChIKey of (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide?
The InChIKey is RSVVEJGCBGRLRX-JQIJEIRASA-N. The full InChI is InChI=1S/C27H35N3O/c1-16(27(31)30-23-11-12-23)14-24-17(2)19(4)26(20(5)18(24)3)21-10-13-25(28-15-21)29-22-8-6-7-9-22/h10,13-15,22-23H,6-9,11-12H2,1-5H3,(H,28,29)(H,30,31)/b16-14+.
What are the key properties of (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide?
(E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide has a molecular weight of 417.60 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-(cyclopentylamino)-3-pyridinyl]-2,3,5,6-tetramethylphenyl]-N-cyclopropyl-2-methylprop-2-enamide is sourced from PubChem (CID 59031549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).