(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide

C17H24N6O — CID 75533505

IUPAC(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H24N6O/c1-17(2,3)7-4-13(24)22-12-5-8-23(9-6-12)16-14-15(19-10-18-14)20-11-21-16/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,22,24)(H,18,19,20,21)/b7-4+
InChIKeyYJOZFNWCKDASFT-QPJJXVBHSA-N
MW328.42 g/mol
LogP2.04
Rot. Bonds3

About (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide

(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide (PubChem CID 75533505) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide
PubChem CID75533505
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C17H24N6O/c1-17(2,3)7-4-13(24)22-12-5-8-23(9-6-12)16-14-15(19-10-18-14)20-11-21-16/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,22,24)(H,18,19,20,21)/b7-4+
InChIKeyYJOZFNWCKDASFT-QPJJXVBHSA-N
XLogP2.04
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide?
The IUPAC name of (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide (CID 75533505) is (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide.
What is the SMILES notation for (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide?
The canonical SMILES for (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide is CC(C)(C)/C=C/C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide?
The InChIKey is YJOZFNWCKDASFT-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H24N6O/c1-17(2,3)7-4-13(24)22-12-5-8-23(9-6-12)16-14-15(19-10-18-14)20-11-21-16/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,22,24)(H,18,19,20,21)/b7-4+.
What are the key properties of (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide?
(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide has a molecular weight of 328.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide is sourced from PubChem (CID 75533505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).